Molecule SMILES: CC(C)Oc1nnon1
Rotational constants A, B, C (GHz): 4.43705, 0.98457, 0.88584
Dipole moment mu (Debye): 3.78
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1309.1017
Zero-point vibrational energy (Hartree): 0.122325
Internal energy at 0 K (Hartree): -471.151682
Internal energy at 298.15 K (Hartree): -471.143188
Enthalpy at 298.15 K (Hartree): -471.142244
Free energy at 298.15 K (Hartree): -471.185514
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1494.690042478
Atomization energy at 298.15 K (kcal/mol): -1503.5793349721
Atomization enthalpy at 298.15 K (kcal/mol): -1512.4692549751
Atomization free energy at 298.15 K (kcal/mol): -1385.5411270181