Molecule SMILES: CC1C2C(C)C1C2O
Rotational constants A, B, C (GHz): 3.23931, 1.76023, 1.341
Dipole moment mu (Debye): 1.629
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 989.5715
Zero-point vibrational energy (Hartree): 0.176449
Internal energy at 0 K (Hartree): -348.943504
Internal energy at 298.15 K (Hartree): -348.934929
Enthalpy at 298.15 K (Hartree): -348.933985
Free energy at 298.15 K (Hartree): -348.976526
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1850.0502717051
Atomization energy at 298.15 K (kcal/mol): -1862.4448294731
Atomization enthalpy at 298.15 K (kcal/mol): -1873.707361005
Atomization free energy at 298.15 K (kcal/mol): -1717.273132359