Molecule SMILES: CC(C)Oc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.33652, 0.97672, 0.87923
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1350.7575
Zero-point vibrational energy (Hartree): 0.147732
Internal energy at 0 K (Hartree): -435.266968
Internal energy at 298.15 K (Hartree): -435.25821
Enthalpy at 298.15 K (Hartree): -435.257265
Free energy at 298.15 K (Hartree): -435.301042
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1703.3662779011
Atomization energy at 298.15 K (kcal/mol): -1713.867641016
Atomization enthalpy at 298.15 K (kcal/mol): -1723.94292552
Atomization free energy at 298.15 K (kcal/mol): -1581.254281519