Molecule SMILES: CC1(COC(=NC)N1)C
Rotational constants A, B, C (GHz): 3.68723, 1.02977, 0.98956
Dipole moment mu (Debye): 3.3787
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1339.1187
Zero-point vibrational energy (Hartree): 0.181918
Internal energy at 0 K (Hartree): -420.436687
Internal energy at 298.15 K (Hartree): -420.426852
Enthalpy at 298.15 K (Hartree): -420.425908
Free energy at 298.15 K (Hartree): -420.471518
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -1958.128029302
Atomization energy at 298.15 K (kcal/mol): -1970.619850965
Atomization enthalpy at 298.15 K (kcal/mol): -1982.474750993
Atomization free energy at 298.15 K (kcal/mol): -1816.742721494