Molecule SMILES: CC1(C=O)C2CC3C2N13
Rotational constants A, B, C (GHz): 2.96793, 1.6301, 1.40561
Dipole moment mu (Debye): 2.3792
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 978.6492
Zero-point vibrational energy (Hartree): 0.146819
Internal energy at 0 K (Hartree): -401.887488
Internal energy at 298.15 K (Hartree): -401.879612
Enthalpy at 298.15 K (Hartree): -401.878668
Free energy at 298.15 K (Hartree): -401.920024
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1762.7901251831
Atomization energy at 298.15 K (kcal/mol): -1773.846206254
Atomization enthalpy at 298.15 K (kcal/mol): -1783.922118267
Atomization free energy at 298.15 K (kcal/mol): -1640.329233797