Molecule SMILES: CC12C3CC(=O)C1CN23
Rotational constants A, B, C (GHz): 2.89813, 1.49906, 1.459
Dipole moment mu (Debye): 1.649
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 998.9579
Zero-point vibrational energy (Hartree): 0.148521
Internal energy at 0 K (Hartree): -401.936706
Internal energy at 298.15 K (Hartree): -401.929205
Enthalpy at 298.15 K (Hartree): -401.92826
Free energy at 298.15 K (Hartree): -401.968484
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1793.6748631451
Atomization energy at 298.15 K (kcal/mol): -1804.9662600911
Atomization enthalpy at 298.15 K (kcal/mol): -1815.041544595
Atomization free energy at 298.15 K (kcal/mol): -1670.738319937