Molecule SMILES: C#CC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 4.75864, 0.96508, 0.92301
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1278.5671
Zero-point vibrational energy (Hartree): 0.134246
Internal energy at 0 K (Hartree): -421.745386
Internal energy at 298.15 K (Hartree): -421.737012
Enthalpy at 298.15 K (Hartree): -421.736068
Free energy at 298.15 K (Hartree): -421.779331
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1685.8907797601
Atomization energy at 298.15 K (kcal/mol): -1695.7458086051
Atomization enthalpy at 298.15 K (kcal/mol): -1705.228724613
Atomization free energy at 298.15 K (kcal/mol): -1571.0516126881