Molecule SMILES: CC(=O)C1=NCCO1
Rotational constants A, B, C (GHz): 4.55143, 1.57337, 1.19521
Dipole moment mu (Debye): 2.9018
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 976.8798
Zero-point vibrational energy (Hartree): 0.118507
Internal energy at 0 K (Hartree): -399.832273
Internal energy at 298.15 K (Hartree): -399.824396
Enthalpy at 298.15 K (Hartree): -399.823452
Free energy at 298.15 K (Hartree): -399.865597
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1495.657033847
Atomization energy at 298.15 K (kcal/mol): -1504.045574159
Atomization enthalpy at 298.15 K (kcal/mol): -1512.343125666
Atomization free energy at 298.15 K (kcal/mol): -1395.932676058