Molecule SMILES: CC1=C(C)C(=O)C2OC12
Rotational constants A, B, C (GHz): 2.14541, 1.91301, 1.09911
Dipole moment mu (Debye): 3.7134
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1096.7832
Zero-point vibrational energy (Hartree): 0.134321
Internal energy at 0 K (Hartree): -421.842346
Internal energy at 298.15 K (Hartree): -421.833634
Enthalpy at 298.15 K (Hartree): -421.83269
Free energy at 298.15 K (Hartree): -421.876074
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1746.7340524001
Atomization energy at 298.15 K (kcal/mol): -1756.3769832031
Atomization enthalpy at 298.15 K (kcal/mol): -1765.8598992111
Atomization free energy at 298.15 K (kcal/mol): -1631.7587158751