Molecule SMILES: OC1(C#C)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.62776, 1.44145, 1.18254
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1009.1012
Zero-point vibrational energy (Hartree): 0.11017
Internal energy at 0 K (Hartree): -420.483565
Internal energy at 298.15 K (Hartree): -420.476058
Enthalpy at 298.15 K (Hartree): -420.475114
Free energy at 298.15 K (Hartree): -420.515291
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1521.9383657851
Atomization energy at 298.15 K (kcal/mol): -1530.5603394451
Atomization enthalpy at 298.15 K (kcal/mol): -1538.857263443
Atomization free energy at 298.15 K (kcal/mol): -1419.077718014