Molecule SMILES: N=C1OC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.95607, 1.68837, 1.15238
Dipole moment mu (Debye): 5.4795
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1008.4915
Zero-point vibrational energy (Hartree): 0.114589
Internal energy at 0 K (Hartree): -453.962344
Internal energy at 298.15 K (Hartree): -453.95502
Enthalpy at 298.15 K (Hartree): -453.954076
Free energy at 298.15 K (Hartree): -453.995
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1524.825534694
Atomization energy at 298.15 K (kcal/mol): -1533.5610874831
Atomization enthalpy at 298.15 K (kcal/mol): -1541.858011481
Atomization free energy at 298.15 K (kcal/mol): -1421.932256455