Molecule SMILES: CC1C=C(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.46787, 1.19839, 0.98887
Dipole moment mu (Debye): 1.7181
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1222.4775
Zero-point vibrational energy (Hartree): 0.147726
Internal energy at 0 K (Hartree): -364.767601
Internal energy at 298.15 K (Hartree): -364.759362
Enthalpy at 298.15 K (Hartree): -364.758418
Free energy at 298.15 K (Hartree): -364.800158
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1824.2358064631
Atomization energy at 298.15 K (kcal/mol): -1835.0647292761
Atomization enthalpy at 298.15 K (kcal/mol): -1845.140641289
Atomization free energy at 298.15 K (kcal/mol): -1702.0441164381