Molecule SMILES: N=COC(=O)CC1CC1
Rotational constants A, B, C (GHz): 5.6161, 0.69076, 0.65447
Dipole moment mu (Debye): 1.195
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1714.1452
Zero-point vibrational energy (Hartree): 0.146146
Internal energy at 0 K (Hartree): -439.10609
Internal energy at 298.15 K (Hartree): -439.096707
Enthalpy at 298.15 K (Hartree): -439.095763
Free energy at 298.15 K (Hartree): -439.142131
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1763.288994838
Atomization energy at 298.15 K (kcal/mol): -1773.398792337
Atomization enthalpy at 298.15 K (kcal/mol): -1783.47470435
Atomization free energy at 298.15 K (kcal/mol): -1642.771498825