Molecule SMILES: COC12C3NC1C=CC23
Rotational constants A, B, C (GHz): 2.86382, 1.63503, 1.45191
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 980.8536
Zero-point vibrational energy (Hartree): 0.148742
Internal energy at 0 K (Hartree): -401.889546
Internal energy at 298.15 K (Hartree): -401.882058
Enthalpy at 298.15 K (Hartree): -401.881114
Free energy at 298.15 K (Hartree): -401.921418
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1764.081538705
Atomization energy at 298.15 K (kcal/mol): -1775.381093268
Atomization enthalpy at 298.15 K (kcal/mol): -1785.457005281
Atomization free energy at 298.15 K (kcal/mol): -1641.2039813431