Molecule SMILES: CC1N=COC2(C)CC12
Rotational constants A, B, C (GHz): 2.83794, 1.52463, 1.16359
Dipole moment mu (Debye): 2.0824
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1122.8154
Zero-point vibrational energy (Hartree): 0.17126
Internal energy at 0 K (Hartree): -403.159017
Internal energy at 298.15 K (Hartree): -403.150555
Enthalpy at 298.15 K (Hartree): -403.149611
Free energy at 298.15 K (Hartree): -403.19172
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1932.83439653
Atomization energy at 298.15 K (kcal/mol): -1945.299862815
Atomization enthalpy at 298.15 K (kcal/mol): -1956.561766838
Atomization free energy at 298.15 K (kcal/mol): -1797.107337375