Molecule SMILES: CCC1COC1C#C
Rotational constants A, B, C (GHz): 2.91381, 1.60591, 1.14369
Dipole moment mu (Debye): 1.989
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1074.6102
Zero-point vibrational energy (Hartree): 0.152108
Internal energy at 0 K (Hartree): -347.750524
Internal energy at 298.15 K (Hartree): -347.741801
Enthalpy at 298.15 K (Hartree): -347.740857
Free energy at 298.15 K (Hartree): -347.784785
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1729.296204799
Atomization energy at 298.15 K (kcal/mol): -1739.8207857471
Atomization enthalpy at 298.15 K (kcal/mol): -1749.897325269
Atomization free energy at 298.15 K (kcal/mol): -1610.667510876