Molecule SMILES: CC1(OC1C#C)C#C
Rotational constants A, B, C (GHz): 4.74236, 1.30916, 1.21362
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1002.3908
Zero-point vibrational energy (Hartree): 0.102893
Internal energy at 0 K (Hartree): -345.313146
Internal energy at 298.15 K (Hartree): -345.304745
Enthalpy at 298.15 K (Hartree): -345.3038
Free energy at 298.15 K (Hartree): -345.345616
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1455.5228132251
Atomization energy at 298.15 K (kcal/mol): -1462.695241095
Atomization enthalpy at 298.15 K (kcal/mol): -1470.399169088
Atomization free energy at 298.15 K (kcal/mol): -1362.512174227