Molecule SMILES: C#CC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.83851, 1.6037, 1.30077
Dipole moment mu (Debye): 1.7502
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 922.0746
Zero-point vibrational energy (Hartree): 0.119719
Internal energy at 0 K (Hartree): -325.477625
Internal energy at 298.15 K (Hartree): -325.470865
Enthalpy at 298.15 K (Hartree): -325.469921
Free energy at 298.15 K (Hartree): -325.508348
Heat capacity at 298.15 K (cal/mol K): 26.625
Atomization energy at 0 K (kcal/mol): -1546.463927541
Atomization energy at 298.15 K (kcal/mol): -1555.5546504241
Atomization enthalpy at 298.15 K (kcal/mol): -1563.852201931
Atomization free energy at 298.15 K (kcal/mol): -1445.6194661871