Molecule SMILES: OCC1CC1CCC#C
Rotational constants A, B, C (GHz): 3.96518, 0.62449, 0.57321
Dipole moment mu (Debye): 0.9169
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1927.2145
Zero-point vibrational energy (Hartree): 0.180254
Internal energy at 0 K (Hartree): -387.036382
Internal energy at 298.15 K (Hartree): -387.025947
Enthalpy at 298.15 K (Hartree): -387.025003
Free energy at 298.15 K (Hartree): -387.07283
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -2004.4840016591
Atomization energy at 298.15 K (kcal/mol): -2016.60057294
Atomization enthalpy at 298.15 K (kcal/mol): -2028.455472968
Atomization free energy at 298.15 K (kcal/mol): -1864.729589742