Molecule SMILES: N=C1OC2CC1CCC2
Rotational constants A, B, C (GHz): 2.49569, 1.75262, 1.56086
Dipole moment mu (Debye): 3.0946
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 978.4884
Zero-point vibrational energy (Hartree): 0.175767
Internal energy at 0 K (Hartree): -403.195563
Internal energy at 298.15 K (Hartree): -403.188536
Enthalpy at 298.15 K (Hartree): -403.187592
Free energy at 298.15 K (Hartree): -403.226705
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1955.767340444
Atomization energy at 298.15 K (kcal/mol): -1969.133282144
Atomization enthalpy at 298.15 K (kcal/mol): -1980.395186167
Atomization free energy at 298.15 K (kcal/mol): -1819.06073974