Molecule SMILES: CC1(CCO1)C#C
Rotational constants A, B, C (GHz): 4.12906, 2.34613, 1.95474
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 719.5951
Zero-point vibrational energy (Hartree): 0.123209
Internal energy at 0 K (Hartree): -308.466631
Internal energy at 298.15 K (Hartree): -308.459272
Enthalpy at 298.15 K (Hartree): -308.458327
Free energy at 298.15 K (Hartree): -308.49795
Heat capacity at 298.15 K (cal/mol K): 26.942
Atomization energy at 0 K (kcal/mol): -1455.341463124
Atomization energy at 298.15 K (kcal/mol): -1464.055680607
Atomization enthalpy at 298.15 K (kcal/mol): -1472.353232114
Atomization free energy at 298.15 K (kcal/mol): -1357.3647179