Molecule SMILES: CC12CC1(O)CN2C=O
Rotational constants A, B, C (GHz): 2.90455, 1.26666, 1.04336
Dipole moment mu (Debye): 4.1934
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1176.1911
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -439.070562
Internal energy at 298.15 K (Hartree): -439.061532
Enthalpy at 298.15 K (Hartree): -439.060587
Free energy at 298.15 K (Hartree): -439.104284
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1740.9948550861
Atomization energy at 298.15 K (kcal/mol): -1751.326163262
Atomization enthalpy at 298.15 K (kcal/mol): -1761.401447766
Atomization free energy at 298.15 K (kcal/mol): -1619.022165702