Molecule SMILES: CC1=NC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.53425, 1.41798, 1.20742
Dipole moment mu (Debye): 1.1796
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1073.9373
Zero-point vibrational energy (Hartree): 0.149808
Internal energy at 0 K (Hartree): -401.993037
Internal energy at 298.15 K (Hartree): -401.985536
Enthalpy at 298.15 K (Hartree): -401.984592
Free energy at 298.15 K (Hartree): -402.025172
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1829.0230726241
Atomization energy at 298.15 K (kcal/mol): -1840.3144695701
Atomization enthalpy at 298.15 K (kcal/mol): -1850.390381583
Atomization free energy at 298.15 K (kcal/mol): -1706.310550129