Molecule SMILES: CC1CN2C=CC=C2O1
Rotational constants A, B, C (GHz): 4.54996, 1.2925, 1.04657
Dipole moment mu (Debye): 3.0398
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1143.5651
Zero-point vibrational energy (Hartree): 0.149926
Internal energy at 0 K (Hartree): -401.985588
Internal energy at 298.15 K (Hartree): -401.978014
Enthalpy at 298.15 K (Hartree): -401.97707
Free energy at 298.15 K (Hartree): -402.017676
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1824.348758083
Atomization energy at 298.15 K (kcal/mol): -1835.594346872
Atomization enthalpy at 298.15 K (kcal/mol): -1845.670258885
Atomization free energy at 298.15 K (kcal/mol): -1701.606742665