Molecule SMILES: CC1(CCO)CN1C=O
Rotational constants A, B, C (GHz): 2.1032, 1.12441, 0.83929
Dipole moment mu (Debye): 4.0732
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1415.3878
Zero-point vibrational energy (Hartree): 0.168454
Internal energy at 0 K (Hartree): -440.276272
Internal energy at 298.15 K (Hartree): -440.266087
Enthalpy at 298.15 K (Hartree): -440.265143
Free energy at 298.15 K (Hartree): -440.311859
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -1869.7371115621
Atomization energy at 298.15 K (kcal/mol): -1881.1207523311
Atomization enthalpy at 298.15 K (kcal/mol): -1892.3826563541
Atomization free energy at 298.15 K (kcal/mol): -1735.5637646911