Molecule SMILES: CC1N2CC(C2)OC1=O
Rotational constants A, B, C (GHz): 2.55733, 1.87842, 1.34591
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 980.5724
Zero-point vibrational energy (Hartree): 0.149273
Internal energy at 0 K (Hartree): -439.088211
Internal energy at 298.15 K (Hartree): -439.080831
Enthalpy at 298.15 K (Hartree): -439.079887
Free energy at 298.15 K (Hartree): -439.119852
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1752.069761427
Atomization energy at 298.15 K (kcal/mol): -1763.436459453
Atomization enthalpy at 298.15 K (kcal/mol): -1773.512371466
Atomization free energy at 298.15 K (kcal/mol): -1628.791225814