Molecule SMILES: COC(=O)N1CC1C
Rotational constants A, B, C (GHz): 4.10177, 1.44172, 1.22368
Dipole moment mu (Debye): 2.2779
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1033.1184
Zero-point vibrational energy (Hartree): 0.14081
Internal energy at 0 K (Hartree): -401.01219
Internal energy at 298.15 K (Hartree): -401.003414
Enthalpy at 298.15 K (Hartree): -401.00247
Free energy at 298.15 K (Hartree): -401.045976
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1608.213950686
Atomization energy at 298.15 K (kcal/mol): -1617.8154658951
Atomization enthalpy at 298.15 K (kcal/mol): -1627.299009412
Atomization free energy at 298.15 K (kcal/mol): -1495.408540283