Molecule SMILES: C1OC1C#CC1COC1
Rotational constants A, B, C (GHz): 6.60089, 0.59212, 0.5715
Dipole moment mu (Debye): 1.2604
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1890.4397
Zero-point vibrational energy (Hartree): 0.135105
Internal energy at 0 K (Hartree): -421.741377
Internal energy at 298.15 K (Hartree): -421.732559
Enthalpy at 298.15 K (Hartree): -421.731615
Free energy at 298.15 K (Hartree): -421.777595
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1683.3750961791
Atomization energy at 298.15 K (kcal/mol): -1692.951511028
Atomization enthalpy at 298.15 K (kcal/mol): -1702.434427036
Atomization free energy at 298.15 K (kcal/mol): -1569.9622570641