Molecule SMILES: C1C2C3C4C5NC5C13C24
Rotational constants A, B, C (GHz): 3.93218, 1.85277, 1.61504
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 865.358
Zero-point vibrational energy (Hartree): 0.151016
Internal energy at 0 K (Hartree): -364.684616
Internal energy at 298.15 K (Hartree): -364.678898
Enthalpy at 298.15 K (Hartree): -364.677954
Free energy at 298.15 K (Hartree): -364.714224
Heat capacity at 298.15 K (cal/mol K): 25.716
Atomization energy at 0 K (kcal/mol): -1772.1619720981
Atomization energy at 298.15 K (kcal/mol): -1784.5728451001
Atomization enthalpy at 298.15 K (kcal/mol): -1794.648757113
Atomization free energy at 298.15 K (kcal/mol): -1648.1197580321