Molecule SMILES: CC(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.76379, 1.73494, 1.19704
Dipole moment mu (Debye): 1.2618
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1034.7253
Zero-point vibrational energy (Hartree): 0.15158
Internal energy at 0 K (Hartree): -347.753542
Internal energy at 298.15 K (Hartree): -347.74467
Enthalpy at 298.15 K (Hartree): -347.743726
Free energy at 298.15 K (Hartree): -347.78691
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1731.190026961
Atomization energy at 298.15 K (kcal/mol): -1741.6211090681
Atomization enthalpy at 298.15 K (kcal/mol): -1751.69764859
Atomization free energy at 298.15 K (kcal/mol): -1612.000967501