Molecule SMILES: CC(C)(c1cnco1)O
Rotational constants A, B, C (GHz): 3.21835, 1.2399, 1.11059
Dipole moment mu (Debye): 3.2465
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1153.7809
Zero-point vibrational energy (Hartree): 0.146448
Internal energy at 0 K (Hartree): -439.120814
Internal energy at 298.15 K (Hartree): -439.111814
Enthalpy at 298.15 K (Hartree): -439.110869
Free energy at 298.15 K (Hartree): -439.154634
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1772.5284373541
Atomization energy at 298.15 K (kcal/mol): -1782.8785708
Atomization enthalpy at 298.15 K (kcal/mol): -1792.953855304
Atomization free energy at 298.15 K (kcal/mol): -1650.617243852