Molecule SMILES: OC1CC2C(OC12)C#C
Rotational constants A, B, C (GHz): 4.71068, 1.04461, 0.95483
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1227.6558
Zero-point vibrational energy (Hartree): 0.134496
Internal energy at 0 K (Hartree): -421.742024
Internal energy at 298.15 K (Hartree): -421.733661
Enthalpy at 298.15 K (Hartree): -421.732716
Free energy at 298.15 K (Hartree): -421.775304
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1683.7810945021
Atomization energy at 298.15 K (kcal/mol): -1693.643025946
Atomization enthalpy at 298.15 K (kcal/mol): -1703.125314445
Atomization free energy at 298.15 K (kcal/mol): -1568.5246339451