Molecule SMILES: OC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 3.24887, 2.34023, 1.58969
Dipole moment mu (Debye): 3.3638
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 792.5521
Zero-point vibrational energy (Hartree): 0.120859
Internal energy at 0 K (Hartree): -399.822635
Internal energy at 298.15 K (Hartree): -399.81596
Enthalpy at 298.15 K (Hartree): -399.815016
Free energy at 298.15 K (Hartree): -399.853422
Heat capacity at 298.15 K (cal/mol K): 26.029
Atomization energy at 0 K (kcal/mol): -1489.6091021051
Atomization energy at 298.15 K (kcal/mol): -1498.751908235
Atomization enthalpy at 298.15 K (kcal/mol): -1507.049459742
Atomization free energy at 298.15 K (kcal/mol): -1388.2927539831