Molecule SMILES: O=CNC1=NCCN1
Rotational constants A, B, C (GHz): 5.22426, 1.47771, 1.17577
Dipole moment mu (Debye): 0.5971
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 974.0122
Zero-point vibrational energy (Hartree): 0.12192
Internal energy at 0 K (Hartree): -396.027483
Internal energy at 298.15 K (Hartree): -396.0204
Enthalpy at 298.15 K (Hartree): -396.019456
Free energy at 298.15 K (Hartree): -396.05906
Heat capacity at 298.15 K (cal/mol K): 25.821
Atomization energy at 0 K (kcal/mol): -1457.277955898
Atomization energy at 298.15 K (kcal/mol): -1466.164110847
Atomization enthalpy at 298.15 K (kcal/mol): -1474.461662354
Atomization free energy at 298.15 K (kcal/mol): -1356.09714972