Molecule SMILES: CCC1C2COC12C=O
Rotational constants A, B, C (GHz): 3.18005, 1.09497, 0.96165
Dipole moment mu (Debye): 4.3623
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1292.6569
Zero-point vibrational energy (Hartree): 0.157742
Internal energy at 0 K (Hartree): -422.994282
Internal energy at 298.15 K (Hartree): -422.98538
Enthalpy at 298.15 K (Hartree): -422.984436
Free energy at 298.15 K (Hartree): -423.028319
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1841.7326399101
Atomization energy at 298.15 K (kcal/mol): -1853.0334494911
Atomization enthalpy at 298.15 K (kcal/mol): -1863.7023575091
Atomization free energy at 298.15 K (kcal/mol): -1713.5802418941