Molecule SMILES: O=CC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 2.51365, 1.0637, 0.80837
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1427.6278
Zero-point vibrational energy (Hartree): 0.156073
Internal energy at 0 K (Hartree): -385.849995
Internal energy at 298.15 K (Hartree): -385.840114
Enthalpy at 298.15 K (Hartree): -385.83917
Free energy at 298.15 K (Hartree): -385.885958
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1887.86710159
Atomization energy at 298.15 K (kcal/mol): -1898.5542073691
Atomization enthalpy at 298.15 K (kcal/mol): -1909.223115387
Atomization free energy at 298.15 K (kcal/mol): -1761.17930958