Molecule SMILES: CCC1C2COC12CO
Rotational constants A, B, C (GHz): 2.39548, 1.2263, 0.95905
Dipole moment mu (Debye): 1.179
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1323.3115
Zero-point vibrational energy (Hartree): 0.181399
Internal energy at 0 K (Hartree): -424.179223
Internal energy at 298.15 K (Hartree): -424.169654
Enthalpy at 298.15 K (Hartree): -424.16871
Free energy at 298.15 K (Hartree): -424.214117
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1957.442161965
Atomization energy at 298.15 K (kcal/mol): -1970.101528531
Atomization enthalpy at 298.15 K (kcal/mol): -1981.956428559
Atomization free energy at 298.15 K (kcal/mol): -1816.45657739