Molecule SMILES: CC1COCC1NC=O
Rotational constants A, B, C (GHz): 2.69142, 1.24266, 0.98549
Dipole moment mu (Debye): 2.3078
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1242.4611
Zero-point vibrational energy (Hartree): 0.171802
Internal energy at 0 K (Hartree): -440.317542
Internal energy at 298.15 K (Hartree): -440.308357
Enthalpy at 298.15 K (Hartree): -440.307413
Free energy at 298.15 K (Hartree): -440.352545
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1895.6344079921
Atomization energy at 298.15 K (kcal/mol): -1907.645557761
Atomization enthalpy at 298.15 K (kcal/mol): -1918.907461784
Atomization free energy at 298.15 K (kcal/mol): -1761.0945958651