Molecule SMILES: CC1CC(CO)N1C=O
Rotational constants A, B, C (GHz): 2.0786, 1.34147, 0.92973
Dipole moment mu (Debye): 4.831
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1307.8218
Zero-point vibrational energy (Hartree): 0.169996
Internal energy at 0 K (Hartree): -440.297003
Internal energy at 298.15 K (Hartree): -440.287268
Enthalpy at 298.15 K (Hartree): -440.286324
Free energy at 298.15 K (Hartree): -440.332161
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1882.7460006411
Atomization energy at 298.15 K (kcal/mol): -1894.41202046
Atomization enthalpy at 298.15 K (kcal/mol): -1905.673924483
Atomization free energy at 298.15 K (kcal/mol): -1748.3034524091