Molecule SMILES: CC1=C(C)C(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.30045, 1.57552, 0.98025
Dipole moment mu (Debye): 3.4397
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1198.0659
Zero-point vibrational energy (Hartree): 0.146291
Internal energy at 0 K (Hartree): -439.139123
Internal energy at 298.15 K (Hartree): -439.129673
Enthalpy at 298.15 K (Hartree): -439.128728
Free energy at 298.15 K (Hartree): -439.173119
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1784.0174996351
Atomization energy at 298.15 K (kcal/mol): -1794.0852540311
Atomization enthalpy at 298.15 K (kcal/mol): -1804.1605385351
Atomization free energy at 298.15 K (kcal/mol): -1662.216747717