Molecule SMILES: CC1CN1C(=N)C(C)=O
Rotational constants A, B, C (GHz): 2.97923, 1.19264, 0.92526
Dipole moment mu (Debye): 3.6055
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1289.4506
Zero-point vibrational energy (Hartree): 0.157299
Internal energy at 0 K (Hartree): -419.203715
Internal energy at 298.15 K (Hartree): -419.194012
Enthalpy at 298.15 K (Hartree): -419.193068
Free energy at 298.15 K (Hartree): -419.238733
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1812.278622468
Atomization energy at 298.15 K (kcal/mol): -1823.076169831
Atomization enthalpy at 298.15 K (kcal/mol): -1833.745077849
Atomization free energy at 298.15 K (kcal/mol): -1684.3816206151