Molecule SMILES: Cn1cncc1CC=O
Rotational constants A, B, C (GHz): 3.0551, 1.26629, 0.99584
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1176.8805
Zero-point vibrational energy (Hartree): 0.136501
Internal energy at 0 K (Hartree): -418.053969
Internal energy at 298.15 K (Hartree): -418.045328
Enthalpy at 298.15 K (Hartree): -418.044384
Free energy at 298.15 K (Hartree): -418.088099
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1718.654279668
Atomization energy at 298.15 K (kcal/mol): -1728.341136101
Atomization enthalpy at 298.15 K (kcal/mol): -1737.824052109
Atomization free energy at 298.15 K (kcal/mol): -1603.571011595