Molecule SMILES: CNC1=CC(=O)C(C)C1
Rotational constants A, B, C (GHz): 3.2289, 1.05837, 0.83786
Dipole moment mu (Debye): 6.1897
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1409.4726
Zero-point vibrational energy (Hartree): 0.170854
Internal energy at 0 K (Hartree): -403.203304
Internal energy at 298.15 K (Hartree): -403.193546
Enthalpy at 298.15 K (Hartree): -403.192602
Free energy at 298.15 K (Hartree): -403.238585
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1960.624887613
Atomization energy at 298.15 K (kcal/mol): -1972.2771022341
Atomization enthalpy at 298.15 K (kcal/mol): -1983.539006257
Atomization free energy at 298.15 K (kcal/mol): -1826.51554666