Molecule SMILES: CN1CC1(CO)CC=O
Rotational constants A, B, C (GHz): 2.33558, 1.21998, 0.97604
Dipole moment mu (Debye): 4.3306
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1283.5646
Zero-point vibrational energy (Hartree): 0.167824
Internal energy at 0 K (Hartree): -440.251708
Internal energy at 298.15 K (Hartree): -440.241437
Enthalpy at 298.15 K (Hartree): -440.240493
Free energy at 298.15 K (Hartree): -440.287567
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1854.3229804861
Atomization energy at 298.15 K (kcal/mol): -1865.6526554811
Atomization enthalpy at 298.15 K (kcal/mol): -1876.914559504
Atomization free energy at 298.15 K (kcal/mol): -1720.320316063