Molecule SMILES: CC1(C=O)C2C3CC2N13
Rotational constants A, B, C (GHz): 3.06077, 1.61144, 1.24716
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1026.4516
Zero-point vibrational energy (Hartree): 0.146229
Internal energy at 0 K (Hartree): -401.855573
Internal energy at 298.15 K (Hartree): -401.847637
Enthalpy at 298.15 K (Hartree): -401.846693
Free energy at 298.15 K (Hartree): -401.888099
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1742.7631754481
Atomization energy at 298.15 K (kcal/mol): -1753.7816059791
Atomization enthalpy at 298.15 K (kcal/mol): -1763.857517992
Atomization free energy at 298.15 K (kcal/mol): -1620.296008972