Molecule SMILES: CCC(C1CO1)C(N)=O
Rotational constants A, B, C (GHz): 1.93458, 1.31967, 0.94929
Dipole moment mu (Debye): 3.4085
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1320.0751
Zero-point vibrational energy (Hartree): 0.169079
Internal energy at 0 K (Hartree): -440.300079
Internal energy at 298.15 K (Hartree): -440.289679
Enthalpy at 298.15 K (Hartree): -440.288735
Free energy at 298.15 K (Hartree): -440.336751
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -1884.6762183251
Atomization energy at 298.15 K (kcal/mol): -1895.924944659
Atomization enthalpy at 298.15 K (kcal/mol): -1907.186848682
Atomization free energy at 298.15 K (kcal/mol): -1751.183718719