Molecule SMILES: OC1CCC2NC12C=O
Rotational constants A, B, C (GHz): 2.53087, 1.54147, 1.13767
Dipole moment mu (Debye): 2.4004
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1092.0428
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -439.085433
Internal energy at 298.15 K (Hartree): -439.077296
Enthalpy at 298.15 K (Hartree): -439.076352
Free energy at 298.15 K (Hartree): -439.118139
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1750.3265414251
Atomization energy at 298.15 K (kcal/mol): -1761.2182151381
Atomization enthalpy at 298.15 K (kcal/mol): -1771.294127151
Atomization free energy at 298.15 K (kcal/mol): -1627.716302897