Molecule SMILES: NC(=O)C12CCC1CO2
Rotational constants A, B, C (GHz): 2.71294, 1.58167, 1.20273
Dipole moment mu (Debye): 2.6482
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1059.7781
Zero-point vibrational energy (Hartree): 0.148253
Internal energy at 0 K (Hartree): -439.090125
Internal energy at 298.15 K (Hartree): -439.081827
Enthalpy at 298.15 K (Hartree): -439.080883
Free energy at 298.15 K (Hartree): -439.123356
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1753.270813653
Atomization energy at 298.15 K (kcal/mol): -1764.061458417
Atomization enthalpy at 298.15 K (kcal/mol): -1774.13737043
Atomization free energy at 298.15 K (kcal/mol): -1630.9900173501