Molecule SMILES: COc1cncn1C=O
Rotational constants A, B, C (GHz): 2.6489, 1.44737, 0.94158
Dipole moment mu (Debye): 4.2022
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1174.7702
Zero-point vibrational energy (Hartree): 0.113204
Internal energy at 0 K (Hartree): -453.983128
Internal energy at 298.15 K (Hartree): -453.975008
Enthalpy at 298.15 K (Hartree): -453.974064
Free energy at 298.15 K (Hartree): -454.016319
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1537.8676817501
Atomization energy at 298.15 K (kcal/mol): -1546.1037373751
Atomization enthalpy at 298.15 K (kcal/mol): -1554.4006613731
Atomization free energy at 298.15 K (kcal/mol): -1435.310120826