Molecule SMILES: CCC1OCC1CC=O
Rotational constants A, B, C (GHz): 3.30068, 0.82144, 0.69847
Dipole moment mu (Debye): 1.3038
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1630.7499
Zero-point vibrational energy (Hartree): 0.18039
Internal energy at 0 K (Hartree): -424.21903
Internal energy at 298.15 K (Hartree): -424.208944
Enthalpy at 298.15 K (Hartree): -424.208
Free energy at 298.15 K (Hartree): -424.255892
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1982.421412728
Atomization energy at 298.15 K (kcal/mol): -1994.756357141
Atomization enthalpy at 298.15 K (kcal/mol): -2006.611257169
Atomization free energy at 298.15 K (kcal/mol): -1842.670765865