Molecule SMILES: OCC1CC1CC=O
Rotational constants A, B, C (GHz): 5.07768, 0.87992, 0.84054
Dipole moment mu (Debye): 2.6309
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1362.53
Zero-point vibrational energy (Hartree): 0.151682
Internal energy at 0 K (Hartree): -384.924816
Internal energy at 298.15 K (Hartree): -384.915718
Enthalpy at 298.15 K (Hartree): -384.914774
Free energy at 298.15 K (Hartree): -384.959829
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1701.9901506641
Atomization energy at 298.15 K (kcal/mol): -1712.2787882281
Atomization enthalpy at 298.15 K (kcal/mol): -1722.35532775
Atomization free energy at 298.15 K (kcal/mol): -1583.5773198371