Molecule SMILES: CC(O)CC1=NCCO1
Rotational constants A, B, C (GHz): 4.00413, 0.94836, 0.81214
Dipole moment mu (Debye): 1.9103
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1449.863
Zero-point vibrational energy (Hartree): 0.171221
Internal energy at 0 K (Hartree): -440.311139
Internal energy at 298.15 K (Hartree): -440.301855
Enthalpy at 298.15 K (Hartree): -440.300911
Free energy at 298.15 K (Hartree): -440.346105
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1891.6164678651
Atomization energy at 298.15 K (kcal/mol): -1903.5654942431
Atomization enthalpy at 298.15 K (kcal/mol): -1914.827398266
Atomization free energy at 298.15 K (kcal/mol): -1757.053437905