Molecule SMILES: CC1(C)COC1=N
Rotational constants A, B, C (GHz): 3.46915, 2.57533, 2.20806
Dipole moment mu (Debye): 2.4567
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 703.5227
Zero-point vibrational energy (Hartree): 0.136267
Internal energy at 0 K (Hartree): -325.785262
Internal energy at 298.15 K (Hartree): -325.777909
Enthalpy at 298.15 K (Hartree): -325.776964
Free energy at 298.15 K (Hartree): -325.816273
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1506.338492045
Atomization energy at 298.15 K (kcal/mol): -1515.9443998171
Atomization enthalpy at 298.15 K (kcal/mol): -1524.834947329
Atomization free energy at 298.15 K (kcal/mol): -1401.1748862441