Molecule SMILES: O=C1C2CC1C1OCC21
Rotational constants A, B, C (GHz): 2.73598, 1.8644, 1.61071
Dipole moment mu (Debye): 3.7865
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 895.3458
Zero-point vibrational energy (Hartree): 0.138178
Internal energy at 0 K (Hartree): -421.803087
Internal energy at 298.15 K (Hartree): -421.796492
Enthalpy at 298.15 K (Hartree): -421.795548
Free energy at 298.15 K (Hartree): -421.834038
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1722.0986765691
Atomization energy at 298.15 K (kcal/mol): -1733.0700439251
Atomization enthalpy at 298.15 K (kcal/mol): -1742.552959933
Atomization free energy at 298.15 K (kcal/mol): -1605.3807475511