Molecule SMILES: CC(C)c1c(nco1)O
Rotational constants A, B, C (GHz): 2.60161, 1.28797, 1.06066
Dipole moment mu (Debye): 0.5016
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1206.5739
Zero-point vibrational energy (Hartree): 0.147313
Internal energy at 0 K (Hartree): -439.128757
Internal energy at 298.15 K (Hartree): -439.119759
Enthalpy at 298.15 K (Hartree): -439.118815
Free energy at 298.15 K (Hartree): -439.162859
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1777.5127413411
Atomization energy at 298.15 K (kcal/mol): -1787.864129805
Atomization enthalpy at 298.15 K (kcal/mol): -1797.940041818
Atomization free energy at 298.15 K (kcal/mol): -1655.7785053771