Molecule SMILES: CC1CN(C1)C(=N)C=O
Rotational constants A, B, C (GHz): 4.01826, 0.88894, 0.78644
Dipole moment mu (Debye): 4.1668
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1472.3833
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -419.203733
Internal energy at 298.15 K (Hartree): -419.194407
Enthalpy at 298.15 K (Hartree): -419.193463
Free energy at 298.15 K (Hartree): -419.238678
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1812.28991763
Atomization energy at 298.15 K (kcal/mol): -1823.3240358861
Atomization enthalpy at 298.15 K (kcal/mol): -1833.992943904
Atomization free energy at 298.15 K (kcal/mol): -1684.34710762