Molecule SMILES: CCC1(CNC1=O)CC
Rotational constants A, B, C (GHz): 1.94607, 1.44785, 1.13214
Dipole moment mu (Debye): 3.3845
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1240.3452
Zero-point vibrational energy (Hartree): 0.193471
Internal energy at 0 K (Hartree): -404.383287
Internal energy at 298.15 K (Hartree): -404.373141
Enthalpy at 298.15 K (Hartree): -404.372197
Free energy at 298.15 K (Hartree): -404.418274
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -2073.2232200461
Atomization energy at 298.15 K (kcal/mol): -2086.4090666631
Atomization enthalpy at 298.15 K (kcal/mol): -2098.856962696
Atomization free energy at 298.15 K (kcal/mol): -1925.5584296751