Molecule SMILES: OCC1C2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.49843, 1.65517, 1.26027
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1036.5361
Zero-point vibrational energy (Hartree): 0.149153
Internal energy at 0 K (Hartree): -439.088492
Internal energy at 298.15 K (Hartree): -439.080606
Enthalpy at 298.15 K (Hartree): -439.079662
Free energy at 298.15 K (Hartree): -439.121018
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1752.2460914561
Atomization energy at 298.15 K (kcal/mol): -1763.295269928
Atomization enthalpy at 298.15 K (kcal/mol): -1773.371181941
Atomization free energy at 298.15 K (kcal/mol): -1629.522901308