Molecule SMILES: CC#CC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.64304, 0.85274, 0.7574
Dipole moment mu (Debye): 1.4533
Isotropic polarizability alpha (Bohr^3): 92.59
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1532.657
Zero-point vibrational energy (Hartree): 0.14807
Internal energy at 0 K (Hartree): -364.778107
Internal energy at 298.15 K (Hartree): -364.769466
Enthalpy at 298.15 K (Hartree): -364.768522
Free energy at 298.15 K (Hartree): -364.813282
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1830.828416017
Atomization energy at 298.15 K (kcal/mol): -1841.4050802121
Atomization enthalpy at 298.15 K (kcal/mol): -1851.480992225
Atomization free energy at 298.15 K (kcal/mol): -1710.2795445541