Molecule SMILES: OCC#CC1CCC1=O
Rotational constants A, B, C (GHz): 4.00316, 0.68162, 0.61647
Dipole moment mu (Debye): 2.3133
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1780.0842
Zero-point vibrational energy (Hartree): 0.133857
Internal energy at 0 K (Hartree): -421.795798
Internal energy at 298.15 K (Hartree): -421.786261
Enthalpy at 298.15 K (Hartree): -421.785317
Free energy at 298.15 K (Hartree): -421.832609
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1717.5247634681
Atomization energy at 298.15 K (kcal/mol): -1726.6499993461
Atomization enthalpy at 298.15 K (kcal/mol): -1736.132915354
Atomization free energy at 298.15 K (kcal/mol): -1604.48403719