Molecule SMILES: CC(C)Nc1cocn1
Rotational constants A, B, C (GHz): 4.2874, 0.90761, 0.83781
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1425.8186
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -419.239114
Internal energy at 298.15 K (Hartree): -419.230159
Enthalpy at 298.15 K (Hartree): -419.229215
Free energy at 298.15 K (Hartree): -419.27324
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1834.491813559
Atomization energy at 298.15 K (kcal/mol): -1845.7587376541
Atomization enthalpy at 298.15 K (kcal/mol): -1856.427645672
Atomization free energy at 298.15 K (kcal/mol): -1706.035073678