Molecule SMILES: CN1C2C(C1=O)C2(C)C
Rotational constants A, B, C (GHz): 2.68739, 1.34088, 1.21111
Dipole moment mu (Debye): 3.7929
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1155.3913
Zero-point vibrational energy (Hartree): 0.16939
Internal energy at 0 K (Hartree): -403.150304
Internal energy at 298.15 K (Hartree): -403.140931
Enthalpy at 298.15 K (Hartree): -403.139987
Free energy at 298.15 K (Hartree): -403.183918
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -1927.366910613
Atomization energy at 298.15 K (kcal/mol): -1939.2607161991
Atomization enthalpy at 298.15 K (kcal/mol): -1950.522620222
Atomization free energy at 298.15 K (kcal/mol): -1792.211512157