Molecule SMILES: c1nnn(n1)C2CCC2
Rotational constants A, B, C (GHz): 5.05227, 1.05419, 1.01205
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1204.2402
Zero-point vibrational energy (Hartree): 0.138993
Internal energy at 0 K (Hartree): -414.165942
Internal energy at 298.15 K (Hartree): -414.158616
Enthalpy at 298.15 K (Hartree): -414.157672
Free energy at 298.15 K (Hartree): -414.199034
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1628.043235086
Atomization energy at 298.15 K (kcal/mol): -1638.554638345
Atomization enthalpy at 298.15 K (kcal/mol): -1648.037554353
Atomization free energy at 298.15 K (kcal/mol): -1511.948422505