Molecule SMILES: CCC1N2CC2C1=NO
Rotational constants A, B, C (GHz): 2.13573, 1.49493, 0.96599
Dipole moment mu (Debye): 0.9691
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1243.5304
Zero-point vibrational energy (Hartree): 0.158397
Internal energy at 0 K (Hartree): -419.118326
Internal energy at 298.15 K (Hartree): -419.109358
Enthalpy at 298.15 K (Hartree): -419.108414
Free energy at 298.15 K (Hartree): -419.152166
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1758.6962564671
Atomization energy at 298.15 K (kcal/mol): -1769.9550229451
Atomization enthalpy at 298.15 K (kcal/mol): -1780.623930963
Atomization free energy at 298.15 K (kcal/mol): -1630.0600490121