Molecule SMILES: CC1N2C(C1=O)C2(C)C
Rotational constants A, B, C (GHz): 2.7526, 1.29084, 1.142
Dipole moment mu (Debye): 2.4726
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1194.4831
Zero-point vibrational energy (Hartree): 0.168669
Internal energy at 0 K (Hartree): -403.134602
Internal energy at 298.15 K (Hartree): -403.125246
Enthalpy at 298.15 K (Hartree): -403.124302
Free energy at 298.15 K (Hartree): -403.168148
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -1917.513764295
Atomization energy at 298.15 K (kcal/mol): -1929.4182375341
Atomization enthalpy at 298.15 K (kcal/mol): -1940.680141557
Atomization free energy at 298.15 K (kcal/mol): -1782.315695227