Molecule SMILES: COCC1CC2OC12C
Rotational constants A, B, C (GHz): 3.31505, 0.94662, 0.85228
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1457.9828
Zero-point vibrational energy (Hartree): 0.180395
Internal energy at 0 K (Hartree): -424.1829
Internal energy at 298.15 K (Hartree): -424.173273
Enthalpy at 298.15 K (Hartree): -424.172329
Free energy at 298.15 K (Hartree): -424.217748
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1959.7495125581
Atomization energy at 298.15 K (kcal/mol): -1972.3724836021
Atomization enthalpy at 298.15 K (kcal/mol): -1984.22738363
Atomization free energy at 298.15 K (kcal/mol): -1818.735062569