Molecule SMILES: O=C1CCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.65009, 1.18978, 1.08161
Dipole moment mu (Debye): 2.9136
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1128.324
Zero-point vibrational energy (Hartree): 0.12418
Internal energy at 0 K (Hartree): -400.72047
Internal energy at 298.15 K (Hartree): -400.712608
Enthalpy at 298.15 K (Hartree): -400.711664
Free energy at 298.15 K (Hartree): -400.752832
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1658.327446935
Atomization energy at 298.15 K (kcal/mol): -1667.6152076441
Atomization enthalpy at 298.15 K (kcal/mol): -1676.505127647
Atomization free energy at 298.15 K (kcal/mol): -1549.1283307551