Molecule SMILES: CC1OCCC1C(N)=O
Rotational constants A, B, C (GHz): 2.7772, 1.23322, 1.11126
Dipole moment mu (Debye): 2.9486
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1187.8502
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -440.330539
Internal energy at 298.15 K (Hartree): -440.320969
Enthalpy at 298.15 K (Hartree): -440.320025
Free energy at 298.15 K (Hartree): -440.365577
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -1903.7901424651
Atomization energy at 298.15 K (kcal/mol): -1915.559701269
Atomization enthalpy at 298.15 K (kcal/mol): -1926.821605292
Atomization free energy at 298.15 K (kcal/mol): -1769.272293153