Molecule SMILES: CC1=C(C)C(=O)C2NC12
Rotational constants A, B, C (GHz): 2.12732, 1.9083, 1.09605
Dipole moment mu (Debye): 3.9399
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1115.0905
Zero-point vibrational energy (Hartree): 0.14707
Internal energy at 0 K (Hartree): -401.963388
Internal energy at 298.15 K (Hartree): -401.954568
Enthalpy at 298.15 K (Hartree): -401.953624
Free energy at 298.15 K (Hartree): -401.997388
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1810.4180582831
Atomization energy at 298.15 K (kcal/mol): -1820.8817708581
Atomization enthalpy at 298.15 K (kcal/mol): -1830.957682871
Atomization free energy at 298.15 K (kcal/mol): -1688.8758400731