Molecule SMILES: COC(C1CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.0205, 1.38654, 0.96664
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1292.4505
Zero-point vibrational energy (Hartree): 0.169416
Internal energy at 0 K (Hartree): -440.29493
Internal energy at 298.15 K (Hartree): -440.284796
Enthalpy at 298.15 K (Hartree): -440.283852
Free energy at 298.15 K (Hartree): -440.330576
Heat capacity at 298.15 K (cal/mol K): 36.394
Atomization energy at 0 K (kcal/mol): -1881.4451744841
Atomization energy at 298.15 K (kcal/mol): -1892.860818212
Atomization enthalpy at 298.15 K (kcal/mol): -1904.122722235
Atomization free energy at 298.15 K (kcal/mol): -1747.3088506441