Molecule SMILES: OC1CC(C=O)N2CC12
Rotational constants A, B, C (GHz): 2.96267, 1.29046, 1.0698
Dipole moment mu (Debye): 2.2356
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1141.023
Zero-point vibrational energy (Hartree): 0.147589
Internal energy at 0 K (Hartree): -439.065017
Internal energy at 298.15 K (Hartree): -439.056724
Enthalpy at 298.15 K (Hartree): -439.05578
Free energy at 298.15 K (Hartree): -439.098345
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1737.5153176811
Atomization energy at 298.15 K (kcal/mol): -1748.30909999
Atomization enthalpy at 298.15 K (kcal/mol): -1758.385012003
Atomization free energy at 298.15 K (kcal/mol): -1615.2953897511