Molecule SMILES: C1COCC=C1C(=O)N
Rotational constants A, B, C (GHz): 3.50496, 1.11989, 0.87745
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1284.994
Zero-point vibrational energy (Hartree): 0.149027
Internal energy at 0 K (Hartree): -439.127616
Internal energy at 298.15 K (Hartree): -439.119192
Enthalpy at 298.15 K (Hartree): -439.118248
Free energy at 298.15 K (Hartree): -439.160856
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1776.796753572
Atomization energy at 298.15 K (kcal/mol): -1787.5083322021
Atomization enthalpy at 298.15 K (kcal/mol): -1797.584244215
Atomization free energy at 298.15 K (kcal/mol): -1654.5216048501