Molecule SMILES: CCC1(OC1C#C)C#C
Rotational constants A, B, C (GHz): 2.50202, 1.21414, 0.95064
Dipole moment mu (Debye): 1.6683
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1272.2512
Zero-point vibrational energy (Hartree): 0.131486
Internal energy at 0 K (Hartree): -384.601736
Internal energy at 298.15 K (Hartree): -384.592025
Enthalpy at 298.15 K (Hartree): -384.591081
Free energy at 298.15 K (Hartree): -384.636275
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1732.4249646731
Atomization energy at 298.15 K (kcal/mol): -1741.441641494
Atomization enthalpy at 298.15 K (kcal/mol): -1750.924557502
Atomization free energy at 298.15 K (kcal/mol): -1618.214561619