Molecule SMILES: CC12CC1(O)C(N2)C=O
Rotational constants A, B, C (GHz): 2.89124, 1.32484, 1.10106
Dipole moment mu (Debye): 2.0225
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1143.5188
Zero-point vibrational energy (Hartree): 0.145137
Internal energy at 0 K (Hartree): -439.041599
Internal energy at 298.15 K (Hartree): -439.032443
Enthalpy at 298.15 K (Hartree): -439.031498
Free energy at 298.15 K (Hartree): -439.075642
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1722.8203119191
Atomization energy at 298.15 K (kcal/mol): -1733.072553961
Atomization enthalpy at 298.15 K (kcal/mol): -1743.147838465
Atomization free energy at 298.15 K (kcal/mol): -1601.0490529241