Molecule SMILES: CCC1OC1(CC)C#C
Rotational constants A, B, C (GHz): 2.51587, 1.0536, 0.8441
Dipole moment mu (Debye): 1.7074
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1474.617
Zero-point vibrational energy (Hartree): 0.178857
Internal energy at 0 K (Hartree): -387.048087
Internal energy at 298.15 K (Hartree): -387.037503
Enthalpy at 298.15 K (Hartree): -387.036559
Free energy at 298.15 K (Hartree): -387.084002
Heat capacity at 298.15 K (cal/mol K): 38.433
Atomization energy at 0 K (kcal/mol): -2011.8289945041
Atomization energy at 298.15 K (kcal/mol): -2023.852066944
Atomization enthalpy at 298.15 K (kcal/mol): -2035.706966972
Atomization free energy at 298.15 K (kcal/mol): -1871.74012029