Molecule SMILES: CN1CC11COC1C#C
Rotational constants A, B, C (GHz): 2.39764, 1.40407, 1.12342
Dipole moment mu (Debye): 2.1245
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1159.3788
Zero-point vibrational energy (Hartree): 0.145367
Internal energy at 0 K (Hartree): -401.850618
Internal energy at 298.15 K (Hartree): -401.841679
Enthalpy at 298.15 K (Hartree): -401.840735
Free energy at 298.15 K (Hartree): -401.884438
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1739.653868353
Atomization energy at 298.15 K (kcal/mol): -1750.042907357
Atomization enthalpy at 298.15 K (kcal/mol): -1760.11881937
Atomization free energy at 298.15 K (kcal/mol): -1617.998698523