Molecule SMILES: CN=C1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.90117, 1.24947, 1.20126
Dipole moment mu (Debye): 2.2966
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1109.8103
Zero-point vibrational energy (Hartree): 0.148128
Internal energy at 0 K (Hartree): -401.897452
Internal energy at 298.15 K (Hartree): -401.88969
Enthalpy at 298.15 K (Hartree): -401.888746
Free energy at 298.15 K (Hartree): -401.930088
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1769.042624859
Atomization energy at 298.15 K (kcal/mol): -1780.170241956
Atomization enthalpy at 298.15 K (kcal/mol): -1790.246153969
Atomization free energy at 298.15 K (kcal/mol): -1646.644484373