Molecule SMILES: CC1OC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.35487, 1.89114, 1.22117
Dipole moment mu (Debye): 5.1005
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1038.4893
Zero-point vibrational energy (Hartree): 0.149626
Internal energy at 0 K (Hartree): -439.119408
Internal energy at 298.15 K (Hartree): -439.111713
Enthalpy at 298.15 K (Hartree): -439.110769
Free energy at 298.15 K (Hartree): -439.151854
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1771.6461597001
Atomization energy at 298.15 K (kcal/mol): -1782.815192391
Atomization enthalpy at 298.15 K (kcal/mol): -1792.891104404
Atomization free energy at 298.15 K (kcal/mol): -1648.872768832