Molecule SMILES: CC(C)c1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 2.59388, 1.2696, 1.04729
Dipole moment mu (Debye): 3.3874
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1214.0511
Zero-point vibrational energy (Hartree): 0.147966
Internal energy at 0 K (Hartree): -435.276419
Internal energy at 298.15 K (Hartree): -435.267391
Enthalpy at 298.15 K (Hartree): -435.266447
Free energy at 298.15 K (Hartree): -435.31081
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1709.29686546
Atomization energy at 298.15 K (kcal/mol): -1719.628801145
Atomization enthalpy at 298.15 K (kcal/mol): -1729.7047131581
Atomization free energy at 298.15 K (kcal/mol): -1587.3837894311