Molecule SMILES: N=C1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.60633, 2.16189, 1.97008
Dipole moment mu (Debye): 3.1713
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 767.8483
Zero-point vibrational energy (Hartree): 0.146382
Internal energy at 0 K (Hartree): -363.89686
Internal energy at 298.15 K (Hartree): -363.890833
Enthalpy at 298.15 K (Hartree): -363.889889
Free energy at 298.15 K (Hartree): -363.926796
Heat capacity at 298.15 K (cal/mol K): 24.779
Atomization energy at 0 K (kcal/mol): -1672.519190479
Atomization energy at 298.15 K (kcal/mol): -1683.846355438
Atomization enthalpy at 298.15 K (kcal/mol): -1693.329898955
Atomization free energy at 298.15 K (kcal/mol): -1557.553894098