Molecule SMILES: CC1C2CC1C2OC=O
Rotational constants A, B, C (GHz): 4.0924, 0.91166, 0.82195
Dipole moment mu (Debye): 3.9234
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1424.546
Zero-point vibrational energy (Hartree): 0.158835
Internal energy at 0 K (Hartree): -422.997673
Internal energy at 298.15 K (Hartree): -422.989168
Enthalpy at 298.15 K (Hartree): -422.988224
Free energy at 298.15 K (Hartree): -423.032356
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1843.8605229291
Atomization energy at 298.15 K (kcal/mol): -1855.4104535831
Atomization enthalpy at 298.15 K (kcal/mol): -1866.079361601
Atomization free energy at 298.15 K (kcal/mol): -1716.1134957271