Molecule SMILES: CC(=O)C1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.75799, 1.11801, 1.01056
Dipole moment mu (Debye): 3.8318
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1258.2602
Zero-point vibrational energy (Hartree): 0.146655
Internal energy at 0 K (Hartree): -439.134439
Internal energy at 298.15 K (Hartree): -439.12517
Enthalpy at 298.15 K (Hartree): -439.124225
Free energy at 298.15 K (Hartree): -439.169124
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1781.0782474791
Atomization energy at 298.15 K (kcal/mol): -1791.2595810041
Atomization enthalpy at 298.15 K (kcal/mol): -1801.334865508
Atomization free energy at 298.15 K (kcal/mol): -1659.7098492621