Molecule SMILES: COCC1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.14217, 1.27622, 1.10041
Dipole moment mu (Debye): 4.7413
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1249.605
Zero-point vibrational energy (Hartree): 0.168633
Internal energy at 0 K (Hartree): -440.265982
Internal energy at 298.15 K (Hartree): -440.255837
Enthalpy at 298.15 K (Hartree): -440.254893
Free energy at 298.15 K (Hartree): -440.301545
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1863.2800439521
Atomization energy at 298.15 K (kcal/mol): -1874.688785081
Atomization enthalpy at 298.15 K (kcal/mol): -1885.950689104
Atomization free energy at 298.15 K (kcal/mol): -1729.091636865