Molecule SMILES: OCC1(OCC=C1)C#C
Rotational constants A, B, C (GHz): 2.25497, 1.53912, 1.20682
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1093.5294
Zero-point vibrational energy (Hartree): 0.134152
Internal energy at 0 K (Hartree): -421.78147
Internal energy at 298.15 K (Hartree): -421.772683
Enthalpy at 298.15 K (Hartree): -421.771738
Free energy at 298.15 K (Hartree): -421.815055
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1708.5338145161
Atomization energy at 298.15 K (kcal/mol): -1718.129682144
Atomization enthalpy at 298.15 K (kcal/mol): -1727.611970643
Atomization free energy at 298.15 K (kcal/mol): -1593.468744204