Molecule SMILES: CC(C)C1CC(O)C1
Rotational constants A, B, C (GHz): 4.26932, 1.10708, 0.95635
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1285.7702
Zero-point vibrational energy (Hartree): 0.199032
Internal energy at 0 K (Hartree): -350.202828
Internal energy at 298.15 K (Hartree): -350.193472
Enthalpy at 298.15 K (Hartree): -350.192528
Free energy at 298.15 K (Hartree): -350.236651
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -2012.4357957071
Atomization energy at 298.15 K (kcal/mol): -2026.1173744341
Atomization enthalpy at 298.15 K (kcal/mol): -2038.565897976
Atomization free energy at 298.15 K (kcal/mol): -1866.7903292981