Molecule SMILES: CC1(C=CN(C1=O)C)C
Rotational constants A, B, C (GHz): 2.58265, 1.49878, 1.2018
Dipole moment mu (Debye): 2.9627
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1136.256
Zero-point vibrational energy (Hartree): 0.169887
Internal energy at 0 K (Hartree): -403.204891
Internal energy at 298.15 K (Hartree): -403.195318
Enthalpy at 298.15 K (Hartree): -403.194374
Free energy at 298.15 K (Hartree): -403.238839
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -1961.620744396
Atomization energy at 298.15 K (kcal/mol): -1973.389048182
Atomization enthalpy at 298.15 K (kcal/mol): -1984.650952205
Atomization free energy at 298.15 K (kcal/mol): -1826.674933946