Molecule SMILES: CC(O)CC1=NNC=C1
Rotational constants A, B, C (GHz): 4.27723, 0.92015, 0.79026
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1445.342
Zero-point vibrational energy (Hartree): 0.160209
Internal energy at 0 K (Hartree): -419.233
Internal energy at 298.15 K (Hartree): -419.224039
Enthalpy at 298.15 K (Hartree): -419.223095
Free energy at 298.15 K (Hartree): -419.267422
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1830.655223533
Atomization energy at 298.15 K (kcal/mol): -1841.9183825741
Atomization enthalpy at 298.15 K (kcal/mol): -1852.587290592
Atomization free energy at 298.15 K (kcal/mol): -1702.3842263161