Molecule SMILES: N#CC12NC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.88135, 1.60186, 1.40578
Dipole moment mu (Debye): 4.3424
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 906.0016
Zero-point vibrational energy (Hartree): 0.114948
Internal energy at 0 K (Hartree): -379.587884
Internal energy at 298.15 K (Hartree): -379.581713
Enthalpy at 298.15 K (Hartree): -379.580769
Free energy at 298.15 K (Hartree): -379.618354
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1563.20022008
Atomization energy at 298.15 K (kcal/mol): -1572.660545764
Atomization enthalpy at 298.15 K (kcal/mol): -1580.957469762
Atomization free energy at 298.15 K (kcal/mol): -1459.447254511