Molecule SMILES: C1CC2OCCN=C2N1
Rotational constants A, B, C (GHz): 3.31086, 1.52843, 1.11188
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1095.3366
Zero-point vibrational energy (Hartree): 0.163437
Internal energy at 0 K (Hartree): -419.227479
Internal energy at 298.15 K (Hartree): -419.220063
Enthalpy at 298.15 K (Hartree): -419.219118
Free energy at 298.15 K (Hartree): -419.259241
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1827.1907463441
Atomization energy at 298.15 K (kcal/mol): -1839.42340679
Atomization enthalpy at 298.15 K (kcal/mol): -1850.091687299
Atomization free energy at 298.15 K (kcal/mol): -1697.250575187