Molecule SMILES: OC1CC=CCC1O
Rotational constants A, B, C (GHz): 2.98252, 2.01978, 1.51396
Dipole moment mu (Debye): 2.2641
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 884.8187
Zero-point vibrational energy (Hartree): 0.15526
Internal energy at 0 K (Hartree): -384.954115
Internal energy at 298.15 K (Hartree): -384.946569
Enthalpy at 298.15 K (Hartree): -384.945625
Free energy at 298.15 K (Hartree): -384.985575
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1720.3755368551
Atomization energy at 298.15 K (kcal/mol): -1731.6380683871
Atomization enthalpy at 298.15 K (kcal/mol): -1741.714607909
Atomization free energy at 298.15 K (kcal/mol): -1599.733166551