Molecule SMILES: CC1(C)OC1CO
Rotational constants A, B, C (GHz): 5.28106, 1.6309, 1.47048
Dipole moment mu (Debye): 2.1917
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 883.8784
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -346.839235
Internal energy at 298.15 K (Hartree): -346.830952
Enthalpy at 298.15 K (Hartree): -346.830008
Free energy at 298.15 K (Hartree): -346.871645
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1552.135353883
Atomization energy at 298.15 K (kcal/mol): -1562.0462310291
Atomization enthalpy at 298.15 K (kcal/mol): -1571.530402055
Atomization free energy at 298.15 K (kcal/mol): -1441.216235534