Molecule SMILES: CCCN1C=NOC1=N
Rotational constants A, B, C (GHz): 3.45068, 1.0407, 0.85383
Dipole moment mu (Debye): 3.6192
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1364.0701
Zero-point vibrational energy (Hartree): 0.148036
Internal energy at 0 K (Hartree): -435.26513
Internal energy at 298.15 K (Hartree): -435.256312
Enthalpy at 298.15 K (Hartree): -435.255368
Free energy at 298.15 K (Hartree): -435.299728
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1702.212916359
Atomization energy at 298.15 K (kcal/mol): -1712.676628934
Atomization enthalpy at 298.15 K (kcal/mol): -1722.752540947
Atomization free energy at 298.15 K (kcal/mol): -1580.429734693