Molecule SMILES: CC1C2OC2C1CO
Rotational constants A, B, C (GHz): 3.28611, 1.77151, 1.39541
Dipole moment mu (Debye): 0.8606
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 931.6315
Zero-point vibrational energy (Hartree): 0.152935
Internal energy at 0 K (Hartree): -384.893803
Internal energy at 298.15 K (Hartree): -384.885719
Enthalpy at 298.15 K (Hartree): -384.884775
Free energy at 298.15 K (Hartree): -384.926112
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1682.529214047
Atomization energy at 298.15 K (kcal/mol): -1693.454145737
Atomization enthalpy at 298.15 K (kcal/mol): -1703.530685259
Atomization free energy at 298.15 K (kcal/mol): -1562.419598884