Molecule SMILES: CN1CC1(CO)CC#C
Rotational constants A, B, C (GHz): 2.27464, 1.1713, 1.04285
Dipole moment mu (Debye): 1.6904
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1281.3248
Zero-point vibrational energy (Hartree): 0.168098
Internal energy at 0 K (Hartree): -403.073502
Internal energy at 298.15 K (Hartree): -403.063356
Enthalpy at 298.15 K (Hartree): -403.062412
Free energy at 298.15 K (Hartree): -403.108485
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -1879.172964395
Atomization energy at 298.15 K (kcal/mol): -1890.581705524
Atomization enthalpy at 298.15 K (kcal/mol): -1901.843609547
Atomization free energy at 298.15 K (kcal/mol): -1744.87662576