Molecule SMILES: CN1CC2(CO2)CC1=O
Rotational constants A, B, C (GHz): 3.2734, 1.26091, 0.99776
Dipole moment mu (Debye): 3.7628
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1193.569
Zero-point vibrational energy (Hartree): 0.147611
Internal energy at 0 K (Hartree): -439.111105
Internal energy at 298.15 K (Hartree): -439.102628
Enthalpy at 298.15 K (Hartree): -439.101683
Free energy at 298.15 K (Hartree): -439.144563
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1766.4359524731
Atomization energy at 298.15 K (kcal/mol): -1777.114273126
Atomization enthalpy at 298.15 K (kcal/mol): -1787.18955763
Atomization free energy at 298.15 K (kcal/mol): -1644.297600713