Molecule SMILES: CCOC1C(C)C1CO
Rotational constants A, B, C (GHz): 1.93963, 1.19899, 0.89811
Dipole moment mu (Debye): 2.9096
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1442.4506
Zero-point vibrational energy (Hartree): 0.204083
Internal energy at 0 K (Hartree): -425.402808
Internal energy at 298.15 K (Hartree): -425.392099
Enthalpy at 298.15 K (Hartree): -425.391155
Free energy at 298.15 K (Hartree): -425.439113
Heat capacity at 298.15 K (cal/mol K): 38.642
Atomization energy at 0 K (kcal/mol): -2097.4011418161
Atomization energy at 298.15 K (kcal/mol): -2111.1222536101
Atomization enthalpy at 298.15 K (kcal/mol): -2124.163145648
Atomization free energy at 298.15 K (kcal/mol): -1943.9300106681