Molecule SMILES: CC1(O)C=C2CN3C2C13
Rotational constants A, B, C (GHz): 3.30506, 1.54588, 1.46272
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 968.704
Zero-point vibrational energy (Hartree): 0.146214
Internal energy at 0 K (Hartree): -401.820461
Internal energy at 298.15 K (Hartree): -401.812383
Enthalpy at 298.15 K (Hartree): -401.811439
Free energy at 298.15 K (Hartree): -401.853138
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1720.7300794401
Atomization energy at 298.15 K (kcal/mol): -1731.659403693
Atomization enthalpy at 298.15 K (kcal/mol): -1741.735315706
Atomization free energy at 298.15 K (kcal/mol): -1598.357666823