Molecule SMILES: CC1OC(C1C)C(N)=O
Rotational constants A, B, C (GHz): 2.84477, 1.18762, 0.90784
Dipole moment mu (Debye): 2.9135
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1316.1836
Zero-point vibrational energy (Hartree): 0.169646
Internal energy at 0 K (Hartree): -440.315523
Internal energy at 298.15 K (Hartree): -440.305612
Enthalpy at 298.15 K (Hartree): -440.304668
Free energy at 298.15 K (Hartree): -440.351306
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -1894.3674673211
Atomization energy at 298.15 K (kcal/mol): -1905.923045556
Atomization enthalpy at 298.15 K (kcal/mol): -1917.184949579
Atomization free energy at 298.15 K (kcal/mol): -1760.3171122141