Molecule SMILES: CC1C2COC12C=O
Rotational constants A, B, C (GHz): 3.48977, 1.73436, 1.47093
Dipole moment mu (Debye): 4.327
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 900.8168
Zero-point vibrational energy (Hartree): 0.129191
Internal energy at 0 K (Hartree): -383.706183
Internal energy at 298.15 K (Hartree): -383.698597
Enthalpy at 298.15 K (Hartree): -383.697653
Free energy at 298.15 K (Hartree): -383.738077
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1565.1385953811
Atomization energy at 298.15 K (kcal/mol): -1574.5989210651
Atomization enthalpy at 298.15 K (kcal/mol): -1583.489468577
Atomization free energy at 298.15 K (kcal/mol): -1458.139525755