Molecule SMILES: CC(C)Oc1n[nH]nn1
Rotational constants A, B, C (GHz): 4.40602, 0.99873, 0.89989
Dipole moment mu (Debye): 0.4578
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1310.8328
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -451.314627
Internal energy at 298.15 K (Hartree): -451.306079
Enthalpy at 298.15 K (Hartree): -451.305135
Free energy at 298.15 K (Hartree): -451.348514
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1584.668557988
Atomization energy at 298.15 K (kcal/mol): -1594.41251774
Atomization enthalpy at 298.15 K (kcal/mol): -1603.895433748
Atomization free energy at 298.15 K (kcal/mol): -1468.8165913901