Molecule SMILES: CC1CCCC1=O
Rotational constants A, B, C (GHz): 3.5273, 2.843, 1.69921
Dipole moment mu (Debye): 2.7225
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 760.255
Zero-point vibrational energy (Hartree): 0.148988
Internal energy at 0 K (Hartree): -309.763785
Internal energy at 298.15 K (Hartree): -309.756773
Enthalpy at 298.15 K (Hartree): -309.755829
Free energy at 298.15 K (Hartree): -309.794758
Heat capacity at 298.15 K (cal/mol K): 26.25
Atomization energy at 0 K (kcal/mol): -1641.465652596
Atomization energy at 298.15 K (kcal/mol): -1652.1747211901
Atomization enthalpy at 298.15 K (kcal/mol): -1661.658892216
Atomization free energy at 298.15 K (kcal/mol): -1529.900827486