Molecule SMILES: CC#CC(C)C1COC1
Rotational constants A, B, C (GHz): 2.8134, 0.87811, 0.69958
Dipole moment mu (Debye): 2.0852
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1651.4272
Zero-point vibrational energy (Hartree): 0.180541
Internal energy at 0 K (Hartree): -387.048456
Internal energy at 298.15 K (Hartree): -387.037887
Enthalpy at 298.15 K (Hartree): -387.036942
Free energy at 298.15 K (Hartree): -387.086683
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -2012.0605453251
Atomization energy at 298.15 K (kcal/mol): -2024.0930304001
Atomization enthalpy at 298.15 K (kcal/mol): -2035.947302919
Atomization free energy at 298.15 K (kcal/mol): -1873.4224719191