Molecule SMILES: CC1COC(C)=N1
Rotational constants A, B, C (GHz): 5.46651, 2.11473, 1.68252
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 778.6217
Zero-point vibrational energy (Hartree): 0.137115
Internal energy at 0 K (Hartree): -325.81005
Internal energy at 298.15 K (Hartree): -325.802785
Enthalpy at 298.15 K (Hartree): -325.801841
Free energy at 298.15 K (Hartree): -325.841588
Heat capacity at 298.15 K (cal/mol K): 25.863
Atomization energy at 0 K (kcal/mol): -1521.893185137
Atomization energy at 298.15 K (kcal/mol): -1531.554313701
Atomization enthalpy at 298.15 K (kcal/mol): -1540.445488722
Atomization free energy at 298.15 K (kcal/mol): -1417.060276579