Molecule SMILES: C1CC(=CC(=O)OC1)N
Rotational constants A, B, C (GHz): 2.31472, 1.58899, 1.04324
Dipole moment mu (Debye): 6.2561
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1144.7951
Zero-point vibrational energy (Hartree): 0.149734
Internal energy at 0 K (Hartree): -439.131424
Internal energy at 298.15 K (Hartree): -439.123197
Enthalpy at 298.15 K (Hartree): -439.122252
Free energy at 298.15 K (Hartree): -439.164163
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1779.186307844
Atomization energy at 298.15 K (kcal/mol): -1790.021505747
Atomization enthalpy at 298.15 K (kcal/mol): -1800.096790251
Atomization free energy at 298.15 K (kcal/mol): -1656.596777113