Molecule SMILES: C1C2N=COC3CC12C3
Rotational constants A, B, C (GHz): 2.55497, 2.23238, 1.51273
Dipole moment mu (Debye): 2.0884
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 900.2429
Zero-point vibrational energy (Hartree): 0.150251
Internal energy at 0 K (Hartree): -401.89967
Internal energy at 298.15 K (Hartree): -401.893077
Enthalpy at 298.15 K (Hartree): -401.892133
Free energy at 298.15 K (Hartree): -401.930138
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1770.434439821
Atomization energy at 298.15 K (kcal/mol): -1782.295614939
Atomization enthalpy at 298.15 K (kcal/mol): -1792.371526952
Atomization free energy at 298.15 K (kcal/mol): -1646.675859823