Molecule SMILES: OCC#CCC1CC1O
Rotational constants A, B, C (GHz): 2.65114, 0.96733, 0.81459
Dipole moment mu (Debye): 2.8253
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1459.5066
Zero-point vibrational energy (Hartree): 0.157397
Internal energy at 0 K (Hartree): -422.966132
Internal energy at 298.15 K (Hartree): -422.956051
Enthalpy at 298.15 K (Hartree): -422.955106
Free energy at 298.15 K (Hartree): -423.002805
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1824.0682615601
Atomization energy at 298.15 K (kcal/mol): -1834.62923803
Atomization enthalpy at 298.15 K (kcal/mol): -1845.297518539
Atomization free energy at 298.15 K (kcal/mol): -1697.5699772681