Molecule SMILES: CN=C1OC2(C)CC12
Rotational constants A, B, C (GHz): 4.8596, 1.43875, 1.26124
Dipole moment mu (Debye): 2.5122
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1015.265
Zero-point vibrational energy (Hartree): 0.140898
Internal energy at 0 K (Hartree): -363.83843
Internal energy at 298.15 K (Hartree): -363.830365
Enthalpy at 298.15 K (Hartree): -363.829421
Free energy at 298.15 K (Hartree): -363.87086
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1635.853839609
Atomization energy at 298.15 K (kcal/mol): -1645.902141226
Atomization enthalpy at 298.15 K (kcal/mol): -1655.385684743
Atomization free energy at 298.15 K (kcal/mol): -1522.453550674