Molecule SMILES: CC1C2OC1C2CC=O
Rotational constants A, B, C (GHz): 3.64709, 0.90969, 0.84033
Dipole moment mu (Debye): 1.9154
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1416.9588
Zero-point vibrational energy (Hartree): 0.157234
Internal energy at 0 K (Hartree): -422.96174
Internal energy at 298.15 K (Hartree): -422.953009
Enthalpy at 298.15 K (Hartree): -422.952064
Free energy at 298.15 K (Hartree): -422.996224
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1821.3122420321
Atomization energy at 298.15 K (kcal/mol): -1832.720355652
Atomization enthalpy at 298.15 K (kcal/mol): -1843.388636161
Atomization free energy at 298.15 K (kcal/mol): -1693.440340539