Molecule SMILES: CC12C3C1C1C2C3C1=O
Rotational constants A, B, C (GHz): 4.92517, 1.31543, 1.28396
Dipole moment mu (Debye): 3.4226
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1014.6996
Zero-point vibrational energy (Hartree): 0.136495
Internal energy at 0 K (Hartree): -384.636271
Internal energy at 298.15 K (Hartree): -384.629308
Enthalpy at 298.15 K (Hartree): -384.628364
Free energy at 298.15 K (Hartree): -384.667431
Heat capacity at 298.15 K (cal/mol K): 28.064
Atomization energy at 0 K (kcal/mol): -1754.0959879881
Atomization energy at 298.15 K (kcal/mol): -1764.8370595411
Atomization enthalpy at 298.15 K (kcal/mol): -1774.319975549
Atomization free energy at 298.15 K (kcal/mol): -1637.7652320231