Molecule SMILES: CC12CC(C)(C1)N2C=O
Rotational constants A, B, C (GHz): 2.26811, 1.68665, 1.15715
Dipole moment mu (Debye): 3.9124
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1129.3232
Zero-point vibrational energy (Hartree): 0.169363
Internal energy at 0 K (Hartree): -403.121089
Internal energy at 298.15 K (Hartree): -403.11209
Enthalpy at 298.15 K (Hartree): -403.111146
Free energy at 298.15 K (Hartree): -403.154291
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1909.0342351781
Atomization energy at 298.15 K (kcal/mol): -1921.1627291301
Atomization enthalpy at 298.15 K (kcal/mol): -1932.424633153
Atomization free energy at 298.15 K (kcal/mol): -1773.6203030141