Molecule SMILES: CCc1c(non1)C#C
Rotational constants A, B, C (GHz): 1.94492, 1.79808, 0.99873
Dipole moment mu (Debye): 3.9385
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1151.1815
Zero-point vibrational energy (Hartree): 0.111277
Internal energy at 0 K (Hartree): -416.744459
Internal energy at 298.15 K (Hartree): -416.736105
Enthalpy at 298.15 K (Hartree): -416.735161
Free energy at 298.15 K (Hartree): -416.778024
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1524.776588992
Atomization energy at 298.15 K (kcal/mol): -1532.86643502
Atomization enthalpy at 298.15 K (kcal/mol): -1541.163359018
Atomization free energy at 298.15 K (kcal/mol): -1422.7097401061