Molecule SMILES: OC1CCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.13763, 1.8198, 1.44255
Dipole moment mu (Debye): 4.4923
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 991.1044
Zero-point vibrational energy (Hartree): 0.15
Internal energy at 0 K (Hartree): -439.086889
Internal energy at 298.15 K (Hartree): -439.079244
Enthalpy at 298.15 K (Hartree): -439.0783
Free energy at 298.15 K (Hartree): -439.118888
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1751.240194529
Atomization energy at 298.15 K (kcal/mol): -1762.44060267
Atomization enthalpy at 298.15 K (kcal/mol): -1772.516514683
Atomization free energy at 298.15 K (kcal/mol): -1628.186307138