Molecule SMILES: CC1(O)CC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.61428, 1.31614, 1.04713
Dipole moment mu (Debye): 1.2466
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1265.3561
Zero-point vibrational energy (Hartree): 0.2032
Internal energy at 0 K (Hartree): -388.265426
Internal energy at 298.15 K (Hartree): -388.255215
Enthalpy at 298.15 K (Hartree): -388.254271
Free energy at 298.15 K (Hartree): -388.29997
Heat capacity at 298.15 K (cal/mol K): 39.313
Atomization energy at 0 K (kcal/mol): -2147.868553141
Atomization energy at 298.15 K (kcal/mol): -2161.9027919261
Atomization enthalpy at 298.15 K (kcal/mol): -2174.943683964
Atomization free energy at 298.15 K (kcal/mol): -1993.548402316