Molecule SMILES: CC12CC1NC(=O)C2=O
Rotational constants A, B, C (GHz): 2.67268, 1.69512, 1.18501
Dipole moment mu (Debye): 5.8228
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1028.6617
Zero-point vibrational energy (Hartree): 0.124541
Internal energy at 0 K (Hartree): -437.927726
Internal energy at 298.15 K (Hartree): -437.919744
Enthalpy at 298.15 K (Hartree): -437.9188
Free energy at 298.15 K (Hartree): -437.960136
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1651.7065994761
Atomization energy at 298.15 K (kcal/mol): -1660.918431596
Atomization enthalpy at 298.15 K (kcal/mol): -1669.808351599
Atomization free energy at 298.15 K (kcal/mol): -1542.281580056