Molecule SMILES: O=C1C2OC2C1C1CC1
Rotational constants A, B, C (GHz): 2.91682, 1.32379, 1.01632
Dipole moment mu (Debye): 2.6826
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1169.919
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -421.779267
Internal energy at 298.15 K (Hartree): -421.771377
Enthalpy at 298.15 K (Hartree): -421.770433
Free energy at 298.15 K (Hartree): -421.812412
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1707.1514121891
Atomization energy at 298.15 K (kcal/mol): -1717.31015539
Atomization enthalpy at 298.15 K (kcal/mol): -1726.793071398
Atomization free energy at 298.15 K (kcal/mol): -1591.810237917