Molecule SMILES: C#CC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.26562, 1.81253, 1.47871
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 851.8842
Zero-point vibrational energy (Hartree): 0.119667
Internal energy at 0 K (Hartree): -325.463605
Internal energy at 298.15 K (Hartree): -325.456873
Enthalpy at 298.15 K (Hartree): -325.455929
Free energy at 298.15 K (Hartree): -325.494362
Heat capacity at 298.15 K (cal/mol K): 26.492
Atomization energy at 0 K (kcal/mol): -1537.666251361
Atomization energy at 298.15 K (kcal/mol): -1546.774544496
Atomization enthalpy at 298.15 K (kcal/mol): -1555.072096003
Atomization free energy at 298.15 K (kcal/mol): -1436.8431253131