Molecule SMILES: CC(C=O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.31277, 1.06992, 0.88226
Dipole moment mu (Debye): 3.8781
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1323.7847
Zero-point vibrational energy (Hartree): 0.146898
Internal energy at 0 K (Hartree): -439.114881
Internal energy at 298.15 K (Hartree): -439.10565
Enthalpy at 298.15 K (Hartree): -439.104706
Free energy at 298.15 K (Hartree): -439.150662
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1768.8054264571
Atomization energy at 298.15 K (kcal/mol): -1779.010605324
Atomization enthalpy at 298.15 K (kcal/mol): -1789.086517337
Atomization free energy at 298.15 K (kcal/mol): -1648.124778104