Molecule SMILES: CC(C)(c1cnno1)O
Rotational constants A, B, C (GHz): 3.25949, 1.23386, 1.11122
Dipole moment mu (Debye): 4.7218
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1135.9403
Zero-point vibrational energy (Hartree): 0.133256
Internal energy at 0 K (Hartree): -455.129233
Internal energy at 298.15 K (Hartree): -455.120192
Enthalpy at 298.15 K (Hartree): -455.119248
Free energy at 298.15 K (Hartree): -455.163033
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1629.2072642811
Atomization energy at 298.15 K (kcal/mol): -1638.642489605
Atomization enthalpy at 298.15 K (kcal/mol): -1648.125405613
Atomization free energy at 298.15 K (kcal/mol): -1513.660894566