Molecule SMILES: CNC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 4.37911, 1.36517, 1.06128
Dipole moment mu (Debye): 6.3245
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1093.7948
Zero-point vibrational energy (Hartree): 0.142623
Internal energy at 0 K (Hartree): -363.91276
Internal energy at 298.15 K (Hartree): -363.904286
Enthalpy at 298.15 K (Hartree): -363.903341
Free energy at 298.15 K (Hartree): -363.947152
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1682.496583579
Atomization energy at 298.15 K (kcal/mol): -1692.2882340151
Atomization enthalpy at 298.15 K (kcal/mol): -1701.771150023
Atomization free energy at 298.15 K (kcal/mol): -1570.327467302