Molecule SMILES: ON=C1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.99477, 1.0326, 0.95544
Dipole moment mu (Debye): 0.3517
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1169.3727
Zero-point vibrational energy (Hartree): 0.116724
Internal energy at 0 K (Hartree): -362.574558
Internal energy at 298.15 K (Hartree): -362.566519
Enthalpy at 298.15 K (Hartree): -362.565575
Free energy at 298.15 K (Hartree): -362.607265
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1470.614404675
Atomization energy at 298.15 K (kcal/mol): -1478.9019160381
Atomization enthalpy at 298.15 K (kcal/mol): -1487.199467545
Atomization free energy at 298.15 K (kcal/mol): -1370.758897505