Molecule SMILES: CCC(=O)C1(CC)CN1
Rotational constants A, B, C (GHz): 2.38381, 1.19583, 0.93628
Dipole moment mu (Debye): 2.3181
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1377.8415
Zero-point vibrational energy (Hartree): 0.192456
Internal energy at 0 K (Hartree): -404.351853
Internal energy at 298.15 K (Hartree): -404.341522
Enthalpy at 298.15 K (Hartree): -404.340578
Free energy at 298.15 K (Hartree): -404.387539
Heat capacity at 298.15 K (cal/mol K): 37.713
Atomization energy at 0 K (kcal/mol): -2053.4981021401
Atomization energy at 298.15 K (kcal/mol): -2066.567859592
Atomization enthalpy at 298.15 K (kcal/mol): -2079.015755625
Atomization free energy at 298.15 K (kcal/mol): -1906.27194056