Molecule SMILES: CC(O)C1C2C=CCN12
Rotational constants A, B, C (GHz): 2.82673, 1.3342, 1.20328
Dipole moment mu (Debye): 1.4132
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1137.4561
Zero-point vibrational energy (Hartree): 0.171255
Internal energy at 0 K (Hartree): -403.122597
Internal energy at 298.15 K (Hartree): -403.11406
Enthalpy at 298.15 K (Hartree): -403.113116
Free energy at 298.15 K (Hartree): -403.155647
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1909.9805187501
Atomization energy at 298.15 K (kcal/mol): -1922.39892186
Atomization enthalpy at 298.15 K (kcal/mol): -1933.660825883
Atomization free energy at 298.15 K (kcal/mol): -1774.471205218