Molecule SMILES: C1NC1C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.98907, 1.09694, 1.01459
Dipole moment mu (Debye): 1.9788
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1192.6057
Zero-point vibrational energy (Hartree): 0.137771
Internal energy at 0 K (Hartree): -417.970464
Internal energy at 298.15 K (Hartree): -417.963089
Enthalpy at 298.15 K (Hartree): -417.962145
Free energy at 298.15 K (Hartree): -418.003501
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1666.254140623
Atomization energy at 298.15 K (kcal/mol): -1676.7354234501
Atomization enthalpy at 298.15 K (kcal/mol): -1686.218339458
Atomization free energy at 298.15 K (kcal/mol): -1550.485005213