Molecule SMILES: COC12COCC1C2C
Rotational constants A, B, C (GHz): 2.47512, 1.42352, 1.21359
Dipole moment mu (Debye): 1.3178
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1153.735
Zero-point vibrational energy (Hartree): 0.18207
Internal energy at 0 K (Hartree): -424.205016
Internal energy at 298.15 K (Hartree): -424.195837
Enthalpy at 298.15 K (Hartree): -424.194893
Free energy at 298.15 K (Hartree): -424.23871
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1973.6275016021
Atomization energy at 298.15 K (kcal/mol): -1986.531596678
Atomization enthalpy at 298.15 K (kcal/mol): -1998.386496706
Atomization free energy at 298.15 K (kcal/mol): -1831.888906227