Molecule SMILES: CCC12OC1CC2(C)C
Rotational constants A, B, C (GHz): 2.11996, 1.5257, 1.25029
Dipole moment mu (Debye): 1.7467
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1185.4228
Zero-point vibrational energy (Hartree): 0.203616
Internal energy at 0 K (Hartree): -388.272459
Internal energy at 298.15 K (Hartree): -388.26263
Enthalpy at 298.15 K (Hartree): -388.261686
Free energy at 298.15 K (Hartree): -388.306539
Heat capacity at 298.15 K (cal/mol K): 37.892
Atomization energy at 0 K (kcal/mol): -2152.2818239381
Atomization energy at 298.15 K (kcal/mol): -2166.555771161
Atomization enthalpy at 298.15 K (kcal/mol): -2179.596663199
Atomization free energy at 298.15 K (kcal/mol): -1997.670508937