Molecule SMILES: C1C(CN1CC=O)O
Rotational constants A, B, C (GHz): 6.03787, 0.96784, 0.91694
Dipole moment mu (Debye): 1.7703
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1239.3114
Zero-point vibrational energy (Hartree): 0.140393
Internal energy at 0 K (Hartree): -400.968705
Internal energy at 298.15 K (Hartree): -400.960356
Enthalpy at 298.15 K (Hartree): -400.959412
Free energy at 298.15 K (Hartree): -401.002505
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1580.926721821
Atomization energy at 298.15 K (kcal/mol): -1590.796183373
Atomization enthalpy at 298.15 K (kcal/mol): -1600.27972689
Atomization free energy at 298.15 K (kcal/mol): -1468.130096544