Molecule SMILES: COCC12CC1OC2C
Rotational constants A, B, C (GHz): 2.78915, 1.06751, 0.94801
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1371.76
Zero-point vibrational energy (Hartree): 0.18049
Internal energy at 0 K (Hartree): -424.173699
Internal energy at 298.15 K (Hartree): -424.164117
Enthalpy at 298.15 K (Hartree): -424.163172
Free energy at 298.15 K (Hartree): -424.208533
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1953.9758022491
Atomization energy at 298.15 K (kcal/mol): -1966.627011198
Atomization enthalpy at 298.15 K (kcal/mol): -1978.481283717
Atomization free energy at 298.15 K (kcal/mol): -1812.9525671341