Molecule SMILES: CC(=NO)C1CC2CC12
Rotational constants A, B, C (GHz): 3.18003, 1.15179, 0.94218
Dipole moment mu (Debye): 0.6588
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1286.5934
Zero-point vibrational energy (Hartree): 0.169816
Internal energy at 0 K (Hartree): -403.080419
Internal energy at 298.15 K (Hartree): -403.071295
Enthalpy at 298.15 K (Hartree): -403.070351
Free energy at 298.15 K (Hartree): -403.11476
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1883.513444148
Atomization energy at 298.15 K (kcal/mol): -1895.563499475
Atomization enthalpy at 298.15 K (kcal/mol): -1906.825403498
Atomization free energy at 298.15 K (kcal/mol): -1748.814244735