Molecule SMILES: CCN1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 1.91218, 1.48209, 0.9621
Dipole moment mu (Debye): 3.3672
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1264.4663
Zero-point vibrational energy (Hartree): 0.145951
Internal energy at 0 K (Hartree): -401.940704
Internal energy at 298.15 K (Hartree): -401.931255
Enthalpy at 298.15 K (Hartree): -401.930311
Free energy at 298.15 K (Hartree): -401.975805
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1796.183644127
Atomization energy at 298.15 K (kcal/mol): -1806.2526535411
Atomization enthalpy at 298.15 K (kcal/mol): -1816.328565554
Atomization free energy at 298.15 K (kcal/mol): -1675.332313326