Molecule SMILES: CC1NC2(CC2O)C1=O
Rotational constants A, B, C (GHz): 2.52132, 1.37347, 1.09169
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1161.2537
Zero-point vibrational energy (Hartree): 0.146167
Internal energy at 0 K (Hartree): -439.062514
Internal energy at 298.15 K (Hartree): -439.053676
Enthalpy at 298.15 K (Hartree): -439.052732
Free energy at 298.15 K (Hartree): -439.09624
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1735.9446626541
Atomization energy at 298.15 K (kcal/mol): -1746.3964525581
Atomization enthalpy at 298.15 K (kcal/mol): -1756.472364571
Atomization free energy at 298.15 K (kcal/mol): -1613.9744833061