Molecule SMILES: OC(C#C)C1CC1
Rotational constants A, B, C (GHz): 5.11871, 1.83625, 1.58062
Dipole moment mu (Debye): 1.265
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 804.307
Zero-point vibrational energy (Hartree): 0.123487
Internal energy at 0 K (Hartree): -308.46104
Internal energy at 298.15 K (Hartree): -308.453483
Enthalpy at 298.15 K (Hartree): -308.452539
Free energy at 298.15 K (Hartree): -308.492593
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1451.833060305
Atomization energy at 298.15 K (kcal/mol): -1460.423031006
Atomization enthalpy at 298.15 K (kcal/mol): -1468.721210022
Atomization free energy at 298.15 K (kcal/mol): -1354.003152187