Molecule SMILES: CC1OC(=N)C11CCN1
Rotational constants A, B, C (GHz): 2.17455, 1.69268, 1.1622
Dipole moment mu (Debye): 3.659
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1118.8825
Zero-point vibrational energy (Hartree): 0.159769
Internal energy at 0 K (Hartree): -419.185321
Internal energy at 298.15 K (Hartree): -419.176808
Enthalpy at 298.15 K (Hartree): -419.175864
Free energy at 298.15 K (Hartree): -419.218517
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1800.736221922
Atomization energy at 298.15 K (kcal/mol): -1812.2805049951
Atomization enthalpy at 298.15 K (kcal/mol): -1822.949413013
Atomization free energy at 298.15 K (kcal/mol): -1671.6958986711