Molecule SMILES: O=CC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.14631, 1.55973, 1.16645
Dipole moment mu (Debye): 3.1847
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1104.1984
Zero-point vibrational energy (Hartree): 0.134516
Internal energy at 0 K (Hartree): -421.798933
Internal energy at 298.15 K (Hartree): -421.790178
Enthalpy at 298.15 K (Hartree): -421.789234
Free energy at 298.15 K (Hartree): -421.833076
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1719.492004183
Atomization energy at 298.15 K (kcal/mol): -1729.1079520991
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5908681071
Atomization free energy at 298.15 K (kcal/mol): -1604.7770838931