Molecule SMILES: CC1=CCC2NC12C#C
Rotational constants A, B, C (GHz): 2.4182, 1.66906, 1.15562
Dipole moment mu (Debye): 1.1106
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1100.3146
Zero-point vibrational energy (Hartree): 0.147122
Internal energy at 0 K (Hartree): -364.769857
Internal energy at 298.15 K (Hartree): -364.76145
Enthalpy at 298.15 K (Hartree): -364.760506
Free energy at 298.15 K (Hartree): -364.802426
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1825.651466767
Atomization energy at 298.15 K (kcal/mol): -1836.3749680681
Atomization enthalpy at 298.15 K (kcal/mol): -1846.450880081
Atomization free energy at 298.15 K (kcal/mol): -1703.4673068501