Molecule SMILES: COC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.04394, 1.80917, 1.14729
Dipole moment mu (Debye): 2.7167
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1093.5952
Zero-point vibrational energy (Hartree): 0.133333
Internal energy at 0 K (Hartree): -421.730166
Internal energy at 298.15 K (Hartree): -421.721466
Enthalpy at 298.15 K (Hartree): -421.720522
Free energy at 298.15 K (Hartree): -421.763654
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1676.3400927801
Atomization energy at 298.15 K (kcal/mol): -1685.990553691
Atomization enthalpy at 298.15 K (kcal/mol): -1695.473469699
Atomization free energy at 298.15 K (kcal/mol): -1561.214154095