Molecule SMILES: N=C1OC2C3CC1CC23
Rotational constants A, B, C (GHz): 3.02568, 1.79979, 1.60014
Dipole moment mu (Debye): 3.2702
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 906.7651
Zero-point vibrational energy (Hartree): 0.152135
Internal energy at 0 K (Hartree): -401.973084
Internal energy at 298.15 K (Hartree): -401.966715
Enthalpy at 298.15 K (Hartree): -401.965771
Free energy at 298.15 K (Hartree): -402.003604
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1816.502385547
Atomization energy at 298.15 K (kcal/mol): -1828.504122681
Atomization enthalpy at 298.15 K (kcal/mol): -1838.580034694
Atomization free energy at 298.15 K (kcal/mol): -1692.776436017