Molecule SMILES: CCC12NC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.95486, 1.28333, 1.03201
Dipole moment mu (Debye): 4.357
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1192.3549
Zero-point vibrational energy (Hartree): 0.146514
Internal energy at 0 K (Hartree): -439.05472
Internal energy at 298.15 K (Hartree): -439.045776
Enthalpy at 298.15 K (Hartree): -439.044832
Free energy at 298.15 K (Hartree): -439.088682
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1731.053857508
Atomization energy at 298.15 K (kcal/mol): -1741.439131458
Atomization enthalpy at 298.15 K (kcal/mol): -1751.515043471
Atomization free energy at 298.15 K (kcal/mol): -1609.231770284