Molecule SMILES: CCNc1c(nno1)C
Rotational constants A, B, C (GHz): 3.23774, 1.03594, 0.79933
Dipole moment mu (Debye): 5.4487
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1431.8519
Zero-point vibrational energy (Hartree): 0.145827
Internal energy at 0 K (Hartree): -435.256429
Internal energy at 298.15 K (Hartree): -435.24671
Enthalpy at 298.15 K (Hartree): -435.245766
Free energy at 298.15 K (Hartree): -435.292137
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1696.7529605501
Atomization energy at 298.15 K (kcal/mol): -1706.651287516
Atomization enthalpy at 298.15 K (kcal/mol): -1716.727199529
Atomization free energy at 298.15 K (kcal/mol): -1575.6663138741