Molecule SMILES: CC1(C(=O)N(C=N1)C)C
Rotational constants A, B, C (GHz): 2.6189, 1.51982, 1.22413
Dipole moment mu (Debye): 2.3586
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1107.6499
Zero-point vibrational energy (Hartree): 0.158601
Internal energy at 0 K (Hartree): -419.270119
Internal energy at 298.15 K (Hartree): -419.260674
Enthalpy at 298.15 K (Hartree): -419.25973
Free energy at 298.15 K (Hartree): -419.304136
Heat capacity at 298.15 K (cal/mol K): 34.222
Atomization energy at 0 K (kcal/mol): -1853.947730104
Atomization energy at 298.15 K (kcal/mol): -1864.907174789
Atomization enthalpy at 298.15 K (kcal/mol): -1875.576082807
Atomization free energy at 298.15 K (kcal/mol): -1725.422591742