Molecule SMILES: COCC1CC1NC=O
Rotational constants A, B, C (GHz): 2.4831, 0.9853, 0.78356
Dipole moment mu (Debye): 3.0977
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1500.3645
Zero-point vibrational energy (Hartree): 0.169558
Internal energy at 0 K (Hartree): -440.279383
Internal energy at 298.15 K (Hartree): -440.269311
Enthalpy at 298.15 K (Hartree): -440.268367
Free energy at 298.15 K (Hartree): -440.315816
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1871.6892920611
Atomization energy at 298.15 K (kcal/mol): -1883.1438413471
Atomization enthalpy at 298.15 K (kcal/mol): -1894.40574537
Atomization free energy at 298.15 K (kcal/mol): -1738.046817804