Molecule SMILES: CC(C)(c1cnn[nH]1)O
Rotational constants A, B, C (GHz): 3.24974, 1.20867, 1.08415
Dipole moment mu (Debye): 4.4098
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1166.3437
Zero-point vibrational energy (Hartree): 0.14742
Internal energy at 0 K (Hartree): -435.27276
Internal energy at 298.15 K (Hartree): -435.263912
Enthalpy at 298.15 K (Hartree): -435.262968
Free energy at 298.15 K (Hartree): -435.306418
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1707.0008100291
Atomization energy at 298.15 K (kcal/mol): -1717.445697334
Atomization enthalpy at 298.15 K (kcal/mol): -1727.521609347
Atomization free energy at 298.15 K (kcal/mol): -1584.627769903