Molecule SMILES: COC=NCC1NC1C
Rotational constants A, B, C (GHz): 2.95978, 0.81056, 0.7237
Dipole moment mu (Debye): 4.0087
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1650.0693
Zero-point vibrational energy (Hartree): 0.1808
Internal energy at 0 K (Hartree): -420.368925
Internal energy at 298.15 K (Hartree): -420.358364
Enthalpy at 298.15 K (Hartree): -420.357419
Free energy at 298.15 K (Hartree): -420.406112
Heat capacity at 298.15 K (cal/mol K): 36.506
Atomization energy at 0 K (kcal/mol): -1915.606764444
Atomization energy at 298.15 K (kcal/mol): -1927.643014573
Atomization enthalpy at 298.15 K (kcal/mol): -1939.497287092
Atomization free energy at 298.15 K (kcal/mol): -1775.6998678401