Molecule SMILES: O=C1CC2NC2(C1)C#C
Rotational constants A, B, C (GHz): 3.78658, 1.18919, 1.02585
Dipole moment mu (Debye): 3.5141
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1145.6971
Zero-point vibrational energy (Hartree): 0.12372
Internal energy at 0 K (Hartree): -400.723386
Internal energy at 298.15 K (Hartree): -400.715518
Enthalpy at 298.15 K (Hartree): -400.714573
Free energy at 298.15 K (Hartree): -400.755872
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1660.157263179
Atomization energy at 298.15 K (kcal/mol): -1669.441258834
Atomization enthalpy at 298.15 K (kcal/mol): -1678.330551328
Atomization free energy at 298.15 K (kcal/mol): -1551.035958115