Molecule SMILES: C1NC11C2C3CC1N23
Rotational constants A, B, C (GHz): 4.8065, 1.99054, 1.82669
Dipole moment mu (Debye): 2.5485
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 765.2291
Zero-point vibrational energy (Hartree): 0.132874
Internal energy at 0 K (Hartree): -342.686697
Internal energy at 298.15 K (Hartree): -342.680748
Enthalpy at 298.15 K (Hartree): -342.679803
Free energy at 298.15 K (Hartree): -342.716468
Heat capacity at 298.15 K (cal/mol K): 24.296
Atomization energy at 0 K (kcal/mol): -1528.711697931
Atomization energy at 298.15 K (kcal/mol): -1539.199255848
Atomization enthalpy at 298.15 K (kcal/mol): -1548.089175851
Atomization free energy at 298.15 K (kcal/mol): -1420.276260204