Molecule SMILES: CC1C2C(O)C1C2CO
Rotational constants A, B, C (GHz): 3.12797, 1.05123, 0.9148
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1345.6623
Zero-point vibrational energy (Hartree): 0.181941
Internal energy at 0 K (Hartree): -424.157445
Internal energy at 298.15 K (Hartree): -424.148098
Enthalpy at 298.15 K (Hartree): -424.147154
Free energy at 298.15 K (Hartree): -424.191421
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1943.7762709631
Atomization energy at 298.15 K (kcal/mol): -1956.574944527
Atomization enthalpy at 298.15 K (kcal/mol): -1968.429844555
Atomization free energy at 298.15 K (kcal/mol): -1802.214633126