Molecule SMILES: CC1N2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.55846, 1.92825, 1.47143
Dipole moment mu (Debye): 2.2889
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 944.9655
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -401.931096
Internal energy at 298.15 K (Hartree): -401.923771
Enthalpy at 298.15 K (Hartree): -401.922827
Free energy at 298.15 K (Hartree): -401.962703
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1790.1545376551
Atomization energy at 298.15 K (kcal/mol): -1801.556376185
Atomization enthalpy at 298.15 K (kcal/mol): -1811.632288198
Atomization free energy at 298.15 K (kcal/mol): -1667.110690408