Molecule SMILES: OC1CC11N2CC2C1=O
Rotational constants A, B, C (GHz): 2.65871, 1.63063, 1.19883
Dipole moment mu (Debye): 1.9607
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1022.6621
Zero-point vibrational energy (Hartree): 0.123128
Internal energy at 0 K (Hartree): -437.827932
Internal energy at 298.15 K (Hartree): -437.819985
Enthalpy at 298.15 K (Hartree): -437.819041
Free energy at 298.15 K (Hartree): -437.86042
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1589.08496633
Atomization energy at 298.15 K (kcal/mol): -1598.318761265
Atomization enthalpy at 298.15 K (kcal/mol): -1607.208681268
Atomization free energy at 298.15 K (kcal/mol): -1479.708892612