Molecule SMILES: CC(C)N=c1[nH]cco1
Rotational constants A, B, C (GHz): 4.1786, 0.93934, 0.87107
Dipole moment mu (Debye): 3.1792
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1404.9276
Zero-point vibrational energy (Hartree): 0.158383
Internal energy at 0 K (Hartree): -419.23146
Internal energy at 298.15 K (Hartree): -419.222056
Enthalpy at 298.15 K (Hartree): -419.221111
Free energy at 298.15 K (Hartree): -419.266663
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1829.688859673
Atomization energy at 298.15 K (kcal/mol): -1840.674032227
Atomization enthalpy at 298.15 K (kcal/mol): -1851.342312736
Atomization free energy at 298.15 K (kcal/mol): -1701.907946985