Molecule SMILES: OCC1CC1CC#C
Rotational constants A, B, C (GHz): 6.1886, 0.8904, 0.84103
Dipole moment mu (Debye): 1.4127
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1353.7794
Zero-point vibrational energy (Hartree): 0.15186
Internal energy at 0 K (Hartree): -347.7464
Internal energy at 298.15 K (Hartree): -347.737334
Enthalpy at 298.15 K (Hartree): -347.736389
Free energy at 298.15 K (Hartree): -347.78057
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1726.708357683
Atomization energy at 298.15 K (kcal/mol): -1737.017703044
Atomization enthalpy at 298.15 K (kcal/mol): -1747.093615057
Atomization free energy at 298.15 K (kcal/mol): -1608.0225604411