Molecule SMILES: OC(C#C)C12CC1CC2
Rotational constants A, B, C (GHz): 2.95205, 1.18063, 1.08927
Dipole moment mu (Debye): 1.1635
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1203.6977
Zero-point vibrational energy (Hartree): 0.157721
Internal energy at 0 K (Hartree): -385.818667
Internal energy at 298.15 K (Hartree): -385.809585
Enthalpy at 298.15 K (Hartree): -385.808641
Free energy at 298.15 K (Hartree): -385.852616
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1868.2084996381
Atomization energy at 298.15 K (kcal/mol): -1879.3969851081
Atomization enthalpy at 298.15 K (kcal/mol): -1890.065893126
Atomization free energy at 298.15 K (kcal/mol): -1740.2569045021