Molecule SMILES: CC(=O)N1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.30498, 1.04398, 0.9606
Dipole moment mu (Debye): 4.33
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1285.4601
Zero-point vibrational energy (Hartree): 0.143717
Internal energy at 0 K (Hartree): -439.103661
Internal energy at 298.15 K (Hartree): -439.093692
Enthalpy at 298.15 K (Hartree): -439.092748
Free energy at 298.15 K (Hartree): -439.13907
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1761.764775477
Atomization energy at 298.15 K (kcal/mol): -1771.506852702
Atomization enthalpy at 298.15 K (kcal/mol): -1781.582764715
Atomization free energy at 298.15 K (kcal/mol): -1640.850693776