Molecule SMILES: CN=C1OC2C(C)C12C
Rotational constants A, B, C (GHz): 2.39461, 1.36866, 1.12262
Dipole moment mu (Debye): 2.0733
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1220.3747
Zero-point vibrational energy (Hartree): 0.168866
Internal energy at 0 K (Hartree): -403.126587
Internal energy at 298.15 K (Hartree): -403.116846
Enthalpy at 298.15 K (Hartree): -403.115902
Free energy at 298.15 K (Hartree): -403.161151
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1912.48427966
Atomization energy at 298.15 K (kcal/mol): -1924.147161934
Atomization enthalpy at 298.15 K (kcal/mol): -1935.409065957
Atomization free energy at 298.15 K (kcal/mol): -1777.925014754