Molecule SMILES: N=C1OC2CC1C21CC1
Rotational constants A, B, C (GHz): 3.07626, 1.54397, 1.36462
Dipole moment mu (Debye): 3.1145
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1006.1548
Zero-point vibrational energy (Hartree): 0.149609
Internal energy at 0 K (Hartree): -401.921551
Internal energy at 298.15 K (Hartree): -401.914495
Enthalpy at 298.15 K (Hartree): -401.913551
Free energy at 298.15 K (Hartree): -401.952827
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1784.16496425
Atomization energy at 298.15 K (kcal/mol): -1795.735602701
Atomization enthalpy at 298.15 K (kcal/mol): -1805.811514714
Atomization free energy at 298.15 K (kcal/mol): -1660.913411524