Molecule SMILES: OC1CCC=CC1O
Rotational constants A, B, C (GHz): 2.96793, 2.03476, 1.40429
Dipole moment mu (Debye): 2.714
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 909.8828
Zero-point vibrational energy (Hartree): 0.155415
Internal energy at 0 K (Hartree): -384.954299
Internal energy at 298.15 K (Hartree): -384.946782
Enthalpy at 298.15 K (Hartree): -384.945837
Free energy at 298.15 K (Hartree): -384.985705
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1720.490998511
Atomization energy at 298.15 K (kcal/mol): -1731.771727804
Atomization enthalpy at 298.15 K (kcal/mol): -1741.847639817
Atomization free energy at 298.15 K (kcal/mol): -1599.814742721