Molecule SMILES: CC1CCN(C=O)C1=O
Rotational constants A, B, C (GHz): 2.92862, 1.3391, 0.95868
Dipole moment mu (Debye): 5.8973
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1213.8114
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -439.157427
Internal energy at 298.15 K (Hartree): -439.148673
Enthalpy at 298.15 K (Hartree): -439.147729
Free energy at 298.15 K (Hartree): -439.191218
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1795.503424371
Atomization energy at 298.15 K (kcal/mol): -1806.007925031
Atomization enthalpy at 298.15 K (kcal/mol): -1816.0838370441
Atomization free energy at 298.15 K (kcal/mol): -1673.574033108