Molecule SMILES: CN1CC1C(=O)NC=O
Rotational constants A, B, C (GHz): 4.06102, 0.9029, 0.85138
Dipole moment mu (Debye): 4.3044
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1380.7452
Zero-point vibrational energy (Hartree): 0.134768
Internal energy at 0 K (Hartree): -455.156074
Internal energy at 298.15 K (Hartree): -455.146909
Enthalpy at 298.15 K (Hartree): -455.145965
Free energy at 298.15 K (Hartree): -455.190891
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1646.05023335
Atomization energy at 298.15 K (kcal/mol): -1655.407647558
Atomization enthalpy at 298.15 K (kcal/mol): -1664.890563566
Atomization free energy at 298.15 K (kcal/mol): -1531.142040288