Molecule SMILES: CC1C2N(C1=O)C2(C)C
Rotational constants A, B, C (GHz): 2.75009, 1.32194, 1.13709
Dipole moment mu (Debye): 3.9172
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1190.8621
Zero-point vibrational energy (Hartree): 0.168803
Internal energy at 0 K (Hartree): -403.145071
Internal energy at 298.15 K (Hartree): -403.135656
Enthalpy at 298.15 K (Hartree): -403.134712
Free energy at 298.15 K (Hartree): -403.178729
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1924.083156016
Atomization energy at 298.15 K (kcal/mol): -1935.950606224
Atomization enthalpy at 298.15 K (kcal/mol): -1947.212510247
Atomization free energy at 298.15 K (kcal/mol): -1788.955367956