Molecule SMILES: OC1C2NC2CCC1=O
Rotational constants A, B, C (GHz): 2.35957, 1.81008, 1.22942
Dipole moment mu (Debye): 3.9731
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1032.826
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -439.089484
Internal energy at 298.15 K (Hartree): -439.081628
Enthalpy at 298.15 K (Hartree): -439.080683
Free energy at 298.15 K (Hartree): -439.122077
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1752.8685803841
Atomization energy at 298.15 K (kcal/mol): -1763.936584126
Atomization enthalpy at 298.15 K (kcal/mol): -1774.01186863
Atomization free energy at 298.15 K (kcal/mol): -1630.187433339