Molecule SMILES: CC1=NC(C(=O)O1)(C)C
Rotational constants A, B, C (GHz): 2.52637, 1.48202, 1.17946
Dipole moment mu (Debye): 2.1755
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1126.6268
Zero-point vibrational energy (Hartree): 0.145812
Internal energy at 0 K (Hartree): -439.161182
Internal energy at 298.15 K (Hartree): -439.152002
Enthalpy at 298.15 K (Hartree): -439.151058
Free energy at 298.15 K (Hartree): -439.194763
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1797.8597206661
Atomization energy at 298.15 K (kcal/mol): -1808.0969024921
Atomization enthalpy at 298.15 K (kcal/mol): -1818.172814505
Atomization free energy at 298.15 K (kcal/mol): -1675.7985525131