Molecule SMILES: CC12CC3(O)C1C2C3=O
Rotational constants A, B, C (GHz): 2.95207, 1.54601, 1.21925
Dipole moment mu (Debye): 4.813
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1042.7864
Zero-point vibrational energy (Hartree): 0.134566
Internal energy at 0 K (Hartree): -421.798175
Internal energy at 298.15 K (Hartree): -421.79016
Enthalpy at 298.15 K (Hartree): -421.789216
Free energy at 298.15 K (Hartree): -421.830198
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1719.0163523611
Atomization energy at 298.15 K (kcal/mol): -1729.096656937
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5795729451
Atomization free energy at 298.15 K (kcal/mol): -1602.971112991