Molecule SMILES: OC12CC1C1NC21C#C
Rotational constants A, B, C (GHz): 2.78954, 1.6433, 1.19863
Dipole moment mu (Debye): 0.5705
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1024.2846
Zero-point vibrational energy (Hartree): 0.12248
Internal energy at 0 K (Hartree): -400.619535
Internal energy at 298.15 K (Hartree): -400.611575
Enthalpy at 298.15 K (Hartree): -400.610631
Free energy at 298.15 K (Hartree): -400.651528
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1594.98982602
Atomization energy at 298.15 K (kcal/mol): -1604.216090847
Atomization enthalpy at 298.15 K (kcal/mol): -1613.10601085
Atomization free energy at 298.15 K (kcal/mol): -1485.5591590191