Molecule SMILES: CC1=CC2OC2(C)C1=O
Rotational constants A, B, C (GHz): 2.78904, 1.6005, 1.14357
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1086.2793
Zero-point vibrational energy (Hartree): 0.134201
Internal energy at 0 K (Hartree): -421.84432
Internal energy at 298.15 K (Hartree): -421.835669
Enthalpy at 298.15 K (Hartree): -421.834725
Free energy at 298.15 K (Hartree): -421.877486
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -1747.9727551661
Atomization energy at 298.15 K (kcal/mol): -1757.653964018
Atomization enthalpy at 298.15 K (kcal/mol): -1767.136880026
Atomization free energy at 298.15 K (kcal/mol): -1632.644758583