Molecule SMILES: CC(C)(C1=NCCO1)O
Rotational constants A, B, C (GHz): 3.02035, 1.22148, 1.07878
Dipole moment mu (Debye): 2.5017
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1221.3631
Zero-point vibrational energy (Hartree): 0.169793
Internal energy at 0 K (Hartree): -440.310791
Internal energy at 298.15 K (Hartree): -440.301136
Enthalpy at 298.15 K (Hartree): -440.300191
Free energy at 298.15 K (Hartree): -440.345506
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1891.398094733
Atomization energy at 298.15 K (kcal/mol): -1903.114315272
Atomization enthalpy at 298.15 K (kcal/mol): -1914.375591786
Atomization free energy at 298.15 K (kcal/mol): -1756.677560014