Molecule SMILES: CC(C)C1CC1O
Rotational constants A, B, C (GHz): 3.95916, 1.9473, 1.52128
Dipole moment mu (Debye): 1.3865
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 878.7042
Zero-point vibrational energy (Hartree): 0.170177
Internal energy at 0 K (Hartree): -310.90781
Internal energy at 298.15 K (Hartree): -310.899443
Enthalpy at 298.15 K (Hartree): -310.898498
Free energy at 298.15 K (Hartree): -310.940099
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1731.500016407
Atomization energy at 298.15 K (kcal/mol): -1743.1359157941
Atomization enthalpy at 298.15 K (kcal/mol): -1753.805451321
Atomization free energy at 298.15 K (kcal/mol): -1607.390031369