Molecule SMILES: c1nc2n(n1)CC23CC3
Rotational constants A, B, C (GHz): 4.34848, 1.36153, 1.13878
Dipole moment mu (Debye): 3.8461
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1055.7832
Zero-point vibrational energy (Hartree): 0.127198
Internal energy at 0 K (Hartree): -396.895746
Internal energy at 298.15 K (Hartree): -396.888752
Enthalpy at 298.15 K (Hartree): -396.887808
Free energy at 298.15 K (Hartree): -396.927698
Heat capacity at 298.15 K (cal/mol K): 26.449
Atomization energy at 0 K (kcal/mol): -1607.43960458
Atomization energy at 298.15 K (kcal/mol): -1617.2714155921
Atomization enthalpy at 298.15 K (kcal/mol): -1626.161335595
Atomization free energy at 298.15 K (kcal/mol): -1497.6230195441