Molecule SMILES: CC1(C)N=C2OC3C2C13
Rotational constants A, B, C (GHz): 3.27606, 1.57837, 1.48108
Dipole moment mu (Debye): 3.5262
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 966.0021
Zero-point vibrational energy (Hartree): 0.144942
Internal energy at 0 K (Hartree): -401.817725
Internal energy at 298.15 K (Hartree): -401.809843
Enthalpy at 298.15 K (Hartree): -401.808899
Free energy at 298.15 K (Hartree): -401.849439
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1719.013214816
Atomization energy at 298.15 K (kcal/mol): -1730.065530833
Atomization enthalpy at 298.15 K (kcal/mol): -1740.141442846
Atomization free energy at 298.15 K (kcal/mol): -1596.036511032