Molecule SMILES: CC1N(C)C1(C)C=O
Rotational constants A, B, C (GHz): 3.12909, 1.47224, 1.367
Dipole moment mu (Debye): 3.3397
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1026.0134
Zero-point vibrational energy (Hartree): 0.162194
Internal energy at 0 K (Hartree): -365.048788
Internal energy at 298.15 K (Hartree): -365.039217
Enthalpy at 298.15 K (Hartree): -365.038273
Free energy at 298.15 K (Hartree): -365.082883
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1767.512757917
Atomization energy at 298.15 K (kcal/mol): -1778.3931364681
Atomization enthalpy at 298.15 K (kcal/mol): -1789.062671995
Atomization free energy at 298.15 K (kcal/mol): -1641.786309695