Molecule SMILES: CC(C1CO1)C1(C)CC1
Rotational constants A, B, C (GHz): 2.69659, 1.17749, 0.95057
Dipole moment mu (Debye): 1.6903
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1334.3583
Zero-point vibrational energy (Hartree): 0.204196
Internal energy at 0 K (Hartree): -388.258732
Internal energy at 298.15 K (Hartree): -388.248894
Enthalpy at 298.15 K (Hartree): -388.24795
Free energy at 298.15 K (Hartree): -388.293539
Heat capacity at 298.15 K (cal/mol K): 37.462
Atomization energy at 0 K (kcal/mol): -2143.6680078951
Atomization energy at 298.15 K (kcal/mol): -2157.9363075371
Atomization enthalpy at 298.15 K (kcal/mol): -2170.977199575
Atomization free energy at 298.15 K (kcal/mol): -1989.5128919371