Molecule SMILES: CC1(C)OC1CC(N)=O
Rotational constants A, B, C (GHz): 3.75191, 0.84352, 0.8289
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1486.454
Zero-point vibrational energy (Hartree): 0.168664
Internal energy at 0 K (Hartree): -440.316751
Internal energy at 298.15 K (Hartree): -440.306601
Enthalpy at 298.15 K (Hartree): -440.305657
Free energy at 298.15 K (Hartree): -440.352337
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -1895.1380483731
Atomization energy at 298.15 K (kcal/mol): -1906.543651957
Atomization enthalpy at 298.15 K (kcal/mol): -1917.80555598
Atomization free energy at 298.15 K (kcal/mol): -1760.964073993