Molecule SMILES: CC12C3N1CC3(C)C2=O
Rotational constants A, B, C (GHz): 2.66593, 1.75678, 1.28818
Dipole moment mu (Debye): 2.1501
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1029.6487
Zero-point vibrational energy (Hartree): 0.146325
Internal energy at 0 K (Hartree): -401.913113
Internal energy at 298.15 K (Hartree): -401.904678
Enthalpy at 298.15 K (Hartree): -401.903734
Free energy at 298.15 K (Hartree): -401.94577
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1778.870043308
Atomization energy at 298.15 K (kcal/mol): -1789.575346848
Atomization enthalpy at 298.15 K (kcal/mol): -1799.651258861
Atomization free energy at 298.15 K (kcal/mol): -1656.485080511