Molecule SMILES: CN1CC1C(=O)CC#C
Rotational constants A, B, C (GHz): 4.27868, 0.85191, 0.80402
Dipole moment mu (Debye): 1.6123
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1462.1569
Zero-point vibrational energy (Hartree): 0.144399
Internal energy at 0 K (Hartree): -401.894292
Internal energy at 298.15 K (Hartree): -401.884649
Enthalpy at 298.15 K (Hartree): -401.883705
Free energy at 298.15 K (Hartree): -401.929476
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1767.059696419
Atomization energy at 298.15 K (kcal/mol): -1777.0069690871
Atomization enthalpy at 298.15 K (kcal/mol): -1787.0828811
Atomization free energy at 298.15 K (kcal/mol): -1646.260448865