Molecule SMILES: CC1(CN1)C(O)CC=O
Rotational constants A, B, C (GHz): 3.15925, 0.93706, 0.817
Dipole moment mu (Debye): 4.0231
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1441.2897
Zero-point vibrational energy (Hartree): 0.168116
Internal energy at 0 K (Hartree): -440.265414
Internal energy at 298.15 K (Hartree): -440.255282
Enthalpy at 298.15 K (Hartree): -440.254337
Free energy at 298.15 K (Hartree): -440.301244
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1862.9236188401
Atomization energy at 298.15 K (kcal/mol): -1874.3405175861
Atomization enthalpy at 298.15 K (kcal/mol): -1885.6017941
Atomization free energy at 298.15 K (kcal/mol): -1728.902756656