Molecule SMILES: OC(CCC#C)C1CC1
Rotational constants A, B, C (GHz): 4.61111, 0.67265, 0.63578
Dipole moment mu (Debye): 1.2661
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1791.47
Zero-point vibrational energy (Hartree): 0.180212
Internal energy at 0 K (Hartree): -387.042659
Internal energy at 298.15 K (Hartree): -387.032481
Enthalpy at 298.15 K (Hartree): -387.031537
Free energy at 298.15 K (Hartree): -387.078495
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -2008.4228756521
Atomization energy at 298.15 K (kcal/mol): -2020.7007167461
Atomization enthalpy at 298.15 K (kcal/mol): -2032.555616774
Atomization free energy at 298.15 K (kcal/mol): -1868.284428227