Molecule SMILES: CC1=CC2C3OC2C13O
Rotational constants A, B, C (GHz): 3.02263, 1.77835, 1.28676
Dipole moment mu (Debye): 2.9133
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 979.9381
Zero-point vibrational energy (Hartree): 0.134264
Internal energy at 0 K (Hartree): -421.747353
Internal energy at 298.15 K (Hartree): -421.739543
Enthalpy at 298.15 K (Hartree): -421.738599
Free energy at 298.15 K (Hartree): -421.779268
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1687.125089963
Atomization energy at 298.15 K (kcal/mol): -1697.3340338841
Atomization enthalpy at 298.15 K (kcal/mol): -1706.8169498921
Atomization free energy at 298.15 K (kcal/mol): -1571.0120796211