Molecule SMILES: c1[nH]ncn1
Rotational constants A, B, C (GHz): 10.29348, 9.86616, 5.03764
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 35.01
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 264.8693
Zero-point vibrational energy (Hartree): 0.059902
Internal energy at 0 K (Hartree): -242.205627
Internal energy at 298.15 K (Hartree): -242.202078
Enthalpy at 298.15 K (Hartree): -242.201134
Free energy at 298.15 K (Hartree): -242.231775
Heat capacity at 298.15 K (cal/mol K): 11.923
Atomization energy at 0 K (kcal/mol): -790.461164629
Atomization energy at 298.15 K (kcal/mol): -795.343812158
Atomization enthalpy at 298.15 K (kcal/mol): -799.492274157
Atomization free energy at 298.15 K (kcal/mol): -740.252914521