Molecule SMILES: CC12CC1C(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.8921, 1.48743, 1.13544
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1094.4459
Zero-point vibrational energy (Hartree): 0.148312
Internal energy at 0 K (Hartree): -439.118176
Internal energy at 298.15 K (Hartree): -439.109944
Enthalpy at 298.15 K (Hartree): -439.109
Free energy at 298.15 K (Hartree): -439.150672
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1770.8730686121
Atomization energy at 298.15 K (kcal/mol): -1781.70512897
Atomization enthalpy at 298.15 K (kcal/mol): -1791.781040983
Atomization free energy at 298.15 K (kcal/mol): -1648.131053194