Molecule SMILES: CC1C2COCCC12O
Rotational constants A, B, C (GHz): 2.07915, 1.58558, 1.33602
Dipole moment mu (Debye): 2.3122
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1105.0784
Zero-point vibrational energy (Hartree): 0.183304
Internal energy at 0 K (Hartree): -424.211666
Internal energy at 298.15 K (Hartree): -424.202898
Enthalpy at 298.15 K (Hartree): -424.201954
Free energy at 298.15 K (Hartree): -424.24458
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1977.8004364521
Atomization energy at 298.15 K (kcal/mol): -1990.962437727
Atomization enthalpy at 298.15 K (kcal/mol): -2002.817337755
Atomization free energy at 298.15 K (kcal/mol): -1835.572384057