Molecule SMILES: N#CC1NC2C3CC3C12
Rotational constants A, B, C (GHz): 3.08957, 1.55094, 1.30437
Dipole moment mu (Debye): 4.776
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 993.2177
Zero-point vibrational energy (Hartree): 0.138034
Internal energy at 0 K (Hartree): -380.810632
Internal energy at 298.15 K (Hartree): -380.803543
Enthalpy at 298.15 K (Hartree): -380.802599
Free energy at 298.15 K (Hartree): -380.842134
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1702.633974898
Atomization energy at 298.15 K (kcal/mol): -1713.295352808
Atomization enthalpy at 298.15 K (kcal/mol): -1722.778268816
Atomization free energy at 298.15 K (kcal/mol): -1586.157636845