Molecule SMILES: CC(=O)C1=CNC2CC12
Rotational constants A, B, C (GHz): 3.33495, 1.26983, 0.98908
Dipole moment mu (Debye): 4.446
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1196.0006
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -401.967287
Internal energy at 298.15 K (Hartree): -401.95888
Enthalpy at 298.15 K (Hartree): -401.957936
Free energy at 298.15 K (Hartree): -402.000416
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1812.8647158741
Atomization energy at 298.15 K (kcal/mol): -1823.587589666
Atomization enthalpy at 298.15 K (kcal/mol): -1833.663501679
Atomization free energy at 298.15 K (kcal/mol): -1690.775937325