Molecule SMILES: O=CCN1CC1CC#C
Rotational constants A, B, C (GHz): 2.60134, 0.93127, 0.74222
Dipole moment mu (Debye): 2.8882
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1504.4172
Zero-point vibrational energy (Hartree): 0.144162
Internal energy at 0 K (Hartree): -401.883023
Internal energy at 298.15 K (Hartree): -401.87338
Enthalpy at 298.15 K (Hartree): -401.872436
Free energy at 298.15 K (Hartree): -401.918865
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1759.988297498
Atomization energy at 298.15 K (kcal/mol): -1769.935570166
Atomization enthalpy at 298.15 K (kcal/mol): -1780.011482179
Atomization free energy at 298.15 K (kcal/mol): -1639.601950866