Molecule SMILES: CC1CC1(CO)CCO
Rotational constants A, B, C (GHz): 2.37148, 0.9802, 0.79422
Dipole moment mu (Debye): 3.0472
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1539.6001
Zero-point vibrational energy (Hartree): 0.203699
Internal energy at 0 K (Hartree): -425.403113
Internal energy at 298.15 K (Hartree): -425.3921
Enthalpy at 298.15 K (Hartree): -425.391156
Free energy at 298.15 K (Hartree): -425.439491
Heat capacity at 298.15 K (cal/mol K): 39.926
Atomization energy at 0 K (kcal/mol): -2097.5925320611
Atomization energy at 298.15 K (kcal/mol): -2111.1228811191
Atomization enthalpy at 298.15 K (kcal/mol): -2124.1637731571
Atomization free energy at 298.15 K (kcal/mol): -1944.16720907