Molecule SMILES: COCC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.12822, 0.897, 0.85562
Dipole moment mu (Debye): 1.0226
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1504.3236
Zero-point vibrational energy (Hartree): 0.206045
Internal energy at 0 K (Hartree): -425.429541
Internal energy at 298.15 K (Hartree): -425.419702
Enthalpy at 298.15 K (Hartree): -425.418758
Free energy at 298.15 K (Hartree): -425.464949
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -2114.176339913
Atomization energy at 298.15 K (kcal/mol): -2128.443384537
Atomization enthalpy at 298.15 K (kcal/mol): -2141.484276575
Atomization free energy at 298.15 K (kcal/mol): -1960.142333192