Molecule SMILES: CC12CC1N(C=O)C2=O
Rotational constants A, B, C (GHz): 3.27715, 1.30779, 1.03542
Dipole moment mu (Debye): 6.0282
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1143.449
Zero-point vibrational energy (Hartree): 0.122869
Internal energy at 0 K (Hartree): -437.902722
Internal energy at 298.15 K (Hartree): -437.894245
Enthalpy at 298.15 K (Hartree): -437.893301
Free energy at 298.15 K (Hartree): -437.936135
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1636.01636444
Atomization energy at 298.15 K (kcal/mol): -1644.9175796051
Atomization enthalpy at 298.15 K (kcal/mol): -1653.8074996081
Atomization free energy at 298.15 K (kcal/mol): -1527.220736547