Molecule SMILES: CN1CCC1C#CCO
Rotational constants A, B, C (GHz): 3.41561, 0.69599, 0.64114
Dipole moment mu (Debye): 2.2161
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1815.5878
Zero-point vibrational energy (Hartree): 0.169456
Internal energy at 0 K (Hartree): -403.084422
Internal energy at 298.15 K (Hartree): -403.074294
Enthalpy at 298.15 K (Hartree): -403.07335
Free energy at 298.15 K (Hartree): -403.121498
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1886.0253626751
Atomization energy at 298.15 K (kcal/mol): -1897.4453989661
Atomization enthalpy at 298.15 K (kcal/mol): -1908.707302989
Atomization free energy at 298.15 K (kcal/mol): -1753.042400377