Molecule SMILES: CC(C)Oc1cnno1
Rotational constants A, B, C (GHz): 4.4149, 0.97691, 0.88215
Dipole moment mu (Debye): 4.2534
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1330.2389
Zero-point vibrational energy (Hartree): 0.133484
Internal energy at 0 K (Hartree): -455.127644
Internal energy at 298.15 K (Hartree): -455.118638
Enthalpy at 298.15 K (Hartree): -455.117694
Free energy at 298.15 K (Hartree): -455.161946
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1628.21015248
Atomization energy at 298.15 K (kcal/mol): -1637.667340619
Atomization enthalpy at 298.15 K (kcal/mol): -1647.150256627
Atomization free energy at 298.15 K (kcal/mol): -1512.978792283