Molecule SMILES: CN1CC1COCC#C
Rotational constants A, B, C (GHz): 4.11598, 0.71306, 0.65471
Dipole moment mu (Debye): 2.1667
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1731.8506
Zero-point vibrational energy (Hartree): 0.167768
Internal energy at 0 K (Hartree): -403.05922
Internal energy at 298.15 K (Hartree): -403.049055
Enthalpy at 298.15 K (Hartree): -403.048111
Free energy at 298.15 K (Hartree): -403.095516
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1870.210880857
Atomization energy at 298.15 K (kcal/mol): -1881.6076993151
Atomization enthalpy at 298.15 K (kcal/mol): -1892.869603338
Atomization free energy at 298.15 K (kcal/mol): -1736.738461539