Molecule SMILES: COC=NC12CC1CC2
Rotational constants A, B, C (GHz): 4.65567, 0.79762, 0.73299
Dipole moment mu (Debye): 2.7169
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1603.4253
Zero-point vibrational energy (Hartree): 0.169982
Internal energy at 0 K (Hartree): -403.112568
Internal energy at 298.15 K (Hartree): -403.103384
Enthalpy at 298.15 K (Hartree): -403.10244
Free energy at 298.15 K (Hartree): -403.147372
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1903.687230989
Atomization energy at 298.15 K (kcal/mol): -1915.6996357761
Atomization enthalpy at 298.15 K (kcal/mol): -1926.961539799
Atomization free energy at 298.15 K (kcal/mol): -1769.2785682431