Molecule SMILES: CC1COC(=N)C1
Rotational constants A, B, C (GHz): 6.03552, 1.98423, 1.57826
Dipole moment mu (Debye): 3.2473
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 789.4531
Zero-point vibrational energy (Hartree): 0.138297
Internal energy at 0 K (Hartree): -325.807242
Internal energy at 298.15 K (Hartree): -325.800516
Enthalpy at 298.15 K (Hartree): -325.799571
Free energy at 298.15 K (Hartree): -325.837836
Heat capacity at 298.15 K (cal/mol K): 25.089
Atomization energy at 0 K (kcal/mol): -1520.131139865
Atomization energy at 298.15 K (kcal/mol): -1530.1304957801
Atomization enthalpy at 298.15 K (kcal/mol): -1539.021043292
Atomization free energy at 298.15 K (kcal/mol): -1414.705862811