Molecule SMILES: NC(=O)C1CCC1=NO
Rotational constants A, B, C (GHz): 2.62088, 1.25287, 0.90072
Dipole moment mu (Debye): 2.9255
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1253.4505
Zero-point vibrational energy (Hartree): 0.135144
Internal energy at 0 K (Hartree): -455.128494
Internal energy at 298.15 K (Hartree): -455.119434
Enthalpy at 298.15 K (Hartree): -455.11849
Free energy at 298.15 K (Hartree): -455.163085
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1628.7435351301
Atomization energy at 298.15 K (kcal/mol): -1638.166837783
Atomization enthalpy at 298.15 K (kcal/mol): -1647.649753791
Atomization free energy at 298.15 K (kcal/mol): -1513.693525034