Molecule SMILES: C1C=CC(=O)N1CCO
Rotational constants A, B, C (GHz): 2.76705, 1.27423, 0.95448
Dipole moment mu (Debye): 3.5782
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1228.8553
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -439.126004
Internal energy at 298.15 K (Hartree): -439.117268
Enthalpy at 298.15 K (Hartree): -439.116324
Free energy at 298.15 K (Hartree): -439.160356
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1775.7852090641
Atomization energy at 298.15 K (kcal/mol): -1786.3010048861
Atomization enthalpy at 298.15 K (kcal/mol): -1796.376916899
Atomization free energy at 298.15 K (kcal/mol): -1654.20785035