Molecule SMILES: CN=C1OC2(C)CC12C
Rotational constants A, B, C (GHz): 2.63423, 1.31512, 1.05302
Dipole moment mu (Debye): 2.4181
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1249.6619
Zero-point vibrational energy (Hartree): 0.168455
Internal energy at 0 K (Hartree): -403.133808
Internal energy at 298.15 K (Hartree): -403.123988
Enthalpy at 298.15 K (Hartree): -403.123044
Free energy at 298.15 K (Hartree): -403.168384
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1917.015522149
Atomization energy at 298.15 K (kcal/mol): -1928.628831212
Atomization enthalpy at 298.15 K (kcal/mol): -1939.890735235
Atomization free energy at 298.15 K (kcal/mol): -1782.463787351