Molecule SMILES: CC(C=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.01386, 1.14781, 0.9806
Dipole moment mu (Debye): 3.9145
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1269.9201
Zero-point vibrational energy (Hartree): 0.170525
Internal energy at 0 K (Hartree): -403.071824
Internal energy at 298.15 K (Hartree): -403.063118
Enthalpy at 298.15 K (Hartree): -403.062174
Free energy at 298.15 K (Hartree): -403.106281
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1878.1200042931
Atomization energy at 298.15 K (kcal/mol): -1890.432358382
Atomization enthalpy at 298.15 K (kcal/mol): -1901.694262405
Atomization free energy at 298.15 K (kcal/mol): -1743.4935959241