Molecule SMILES: CC1OCC1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.50349, 1.32714, 1.20241
Dipole moment mu (Debye): 3.674
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1127.4818
Zero-point vibrational energy (Hartree): 0.145537
Internal energy at 0 K (Hartree): -476.238546
Internal energy at 298.15 K (Hartree): -476.228805
Enthalpy at 298.15 K (Hartree): -476.227861
Free energy at 298.15 K (Hartree): -476.27364
Heat capacity at 298.15 K (cal/mol K): 35.315
Atomization energy at 0 K (kcal/mol): -1709.7304741791
Atomization energy at 298.15 K (kcal/mol): -1719.6149959471
Atomization enthalpy at 298.15 K (kcal/mol): -1729.6909079601
Atomization free energy at 298.15 K (kcal/mol): -1588.3627034711