Molecule SMILES: C1CN1C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.51843, 1.2173, 1.11463
Dipole moment mu (Debye): 1.5651
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1117.2392
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -417.97316
Internal energy at 298.15 K (Hartree): -417.965905
Enthalpy at 298.15 K (Hartree): -417.964961
Free energy at 298.15 K (Hartree): -418.005335
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1667.945904887
Atomization energy at 298.15 K (kcal/mol): -1678.5024887941
Atomization enthalpy at 298.15 K (kcal/mol): -1687.985404802
Atomization free energy at 298.15 K (kcal/mol): -1551.635856719