Molecule SMILES: CC12C3C(C3C1=O)C2O
Rotational constants A, B, C (GHz): 2.651, 1.73123, 1.31653
Dipole moment mu (Debye): 3.4734
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 986.5612
Zero-point vibrational energy (Hartree): 0.135001
Internal energy at 0 K (Hartree): -421.797163
Internal energy at 298.15 K (Hartree): -421.789181
Enthalpy at 298.15 K (Hartree): -421.788237
Free energy at 298.15 K (Hartree): -421.829354
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1718.3813132531
Atomization energy at 298.15 K (kcal/mol): -1728.4823256261
Atomization enthalpy at 298.15 K (kcal/mol): -1737.965241634
Atomization free energy at 298.15 K (kcal/mol): -1602.4414953951