Molecule SMILES: CC12CC(C1O)C(=O)N2
Rotational constants A, B, C (GHz): 2.79147, 1.53196, 1.21996
Dipole moment mu (Debye): 2.9758
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1050.6995
Zero-point vibrational energy (Hartree): 0.147916
Internal energy at 0 K (Hartree): -439.09785
Internal energy at 298.15 K (Hartree): -439.089701
Enthalpy at 298.15 K (Hartree): -439.088757
Free energy at 298.15 K (Hartree): -439.129909
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1758.1183206781
Atomization energy at 298.15 K (kcal/mol): -1769.002464283
Atomization enthalpy at 298.15 K (kcal/mol): -1779.078376296
Atomization free energy at 298.15 K (kcal/mol): -1635.102083827