Molecule SMILES: CC1=CC(=O)N(CC1)C
Rotational constants A, B, C (GHz): 2.98904, 1.28969, 0.93165
Dipole moment mu (Debye): 4.2798
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1284.6821
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.207958
Internal energy at 298.15 K (Hartree): -403.19883
Enthalpy at 298.15 K (Hartree): -403.197885
Free energy at 298.15 K (Hartree): -403.241727
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1963.5453144991
Atomization energy at 298.15 K (kcal/mol): -1975.59285979
Atomization enthalpy at 298.15 K (kcal/mol): -1986.854136304
Atomization free energy at 298.15 K (kcal/mol): -1828.4871799381