Molecule SMILES: CC(C)c1[nH]ncn1
Rotational constants A, B, C (GHz): 4.41041, 1.5674, 1.24674
Dipole moment mu (Debye): 3.1409
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 984.4549
Zero-point vibrational energy (Hartree): 0.144273
Internal energy at 0 K (Hartree): -360.082076
Internal energy at 298.15 K (Hartree): -360.074344
Enthalpy at 298.15 K (Hartree): -360.0734
Free energy at 298.15 K (Hartree): -360.114855
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1627.868787584
Atomization energy at 298.15 K (kcal/mol): -1638.125422189
Atomization enthalpy at 298.15 K (kcal/mol): -1647.608965706
Atomization free energy at 298.15 K (kcal/mol): -1514.327309124