Molecule SMILES: CC(=O)C1(C)C2CN1C2
Rotational constants A, B, C (GHz): 2.7065, 1.47422, 1.35566
Dipole moment mu (Debye): 1.6284
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1069.2188
Zero-point vibrational energy (Hartree): 0.169506
Internal energy at 0 K (Hartree): -403.08295
Internal energy at 298.15 K (Hartree): -403.073953
Enthalpy at 298.15 K (Hartree): -403.073009
Free energy at 298.15 K (Hartree): -403.116902
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1885.101669427
Atomization energy at 298.15 K (kcal/mol): -1897.2314183971
Atomization enthalpy at 298.15 K (kcal/mol): -1908.49332242
Atomization free energy at 298.15 K (kcal/mol): -1750.158369013