Molecule SMILES: CC1OC1CC(N)=O
Rotational constants A, B, C (GHz): 4.73571, 1.14537, 1.06022
Dipole moment mu (Debye): 3.5275
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1137.739
Zero-point vibrational energy (Hartree): 0.141164
Internal energy at 0 K (Hartree): -401.020609
Internal energy at 298.15 K (Hartree): -401.011946
Enthalpy at 298.15 K (Hartree): -401.011002
Free energy at 298.15 K (Hartree): -401.054575
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1613.4969489571
Atomization energy at 298.15 K (kcal/mol): -1623.169372683
Atomization enthalpy at 298.15 K (kcal/mol): -1632.6529162
Atomization free energy at 298.15 K (kcal/mol): -1500.804490174