Molecule SMILES: CC1C2CC(=O)OC12C
Rotational constants A, B, C (GHz): 2.3267, 1.57684, 1.2929
Dipole moment mu (Debye): 4.1673
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1084.0242
Zero-point vibrational energy (Hartree): 0.158707
Internal energy at 0 K (Hartree): -423.071575
Internal energy at 298.15 K (Hartree): -423.062974
Enthalpy at 298.15 K (Hartree): -423.06203
Free energy at 298.15 K (Hartree): -423.104577
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1890.2346930471
Atomization energy at 298.15 K (kcal/mol): -1901.7243828371
Atomization enthalpy at 298.15 K (kcal/mol): -1912.393290855
Atomization free energy at 298.15 K (kcal/mol): -1761.4328232161