Molecule SMILES: CCC1OC(=O)CC1C
Rotational constants A, B, C (GHz): 1.92136, 1.53575, 0.95242
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1297.4153
Zero-point vibrational energy (Hartree): 0.1826
Internal energy at 0 K (Hartree): -424.290556
Internal energy at 298.15 K (Hartree): -424.281317
Enthalpy at 298.15 K (Hartree): -424.280373
Free energy at 298.15 K (Hartree): -424.324636
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -2027.304621462
Atomization energy at 298.15 K (kcal/mol): -2040.171065998
Atomization enthalpy at 298.15 K (kcal/mol): -2052.025966026
Atomization free energy at 298.15 K (kcal/mol): -1885.808244561