Molecule SMILES: OC12CC1N1C=NC=C21
Rotational constants A, B, C (GHz): 4.01536, 1.48021, 1.23446
Dipole moment mu (Debye): 3.1375
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 976.5249
Zero-point vibrational energy (Hartree): 0.114632
Internal energy at 0 K (Hartree): -416.764546
Internal energy at 298.15 K (Hartree): -416.757845
Enthalpy at 298.15 K (Hartree): -416.756901
Free energy at 298.15 K (Hartree): -416.795503
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1537.381362275
Atomization energy at 298.15 K (kcal/mol): -1546.50848068
Atomization enthalpy at 298.15 K (kcal/mol): -1554.8054046781
Atomization free energy at 298.15 K (kcal/mol): -1433.677969917