Molecule SMILES: CCC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.06845, 1.50879, 1.27272
Dipole moment mu (Debye): 1.4703
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1029.2206
Zero-point vibrational energy (Hartree): 0.167005
Internal energy at 0 K (Hartree): -327.915679
Internal energy at 298.15 K (Hartree): -327.908082
Enthalpy at 298.15 K (Hartree): -327.907138
Free energy at 298.15 K (Hartree): -327.947709
Heat capacity at 298.15 K (cal/mol K): 29.232
Atomization energy at 0 K (kcal/mol): -1820.6615151991
Atomization energy at 298.15 K (kcal/mol): -1832.781224025
Atomization enthalpy at 298.15 K (kcal/mol): -1843.450759552
Atomization free energy at 298.15 K (kcal/mol): -1693.895284564