Molecule SMILES: CC12CC(C1)N=COC2
Rotational constants A, B, C (GHz): 2.77214, 1.72255, 1.29719
Dipole moment mu (Debye): 2.5344
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1030.5541
Zero-point vibrational energy (Hartree): 0.172818
Internal energy at 0 K (Hartree): -403.148182
Internal energy at 298.15 K (Hartree): -403.14024
Enthalpy at 298.15 K (Hartree): -403.139295
Free energy at 298.15 K (Hartree): -403.180537
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1926.0353365151
Atomization energy at 298.15 K (kcal/mol): -1938.8271074801
Atomization enthalpy at 298.15 K (kcal/mol): -1950.088383994
Atomization free energy at 298.15 K (kcal/mol): -1790.0899042281