Molecule SMILES: O=C1OCCC11CCN1
Rotational constants A, B, C (GHz): 2.78232, 1.60888, 1.25094
Dipole moment mu (Debye): 3.2127
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1035.8498
Zero-point vibrational energy (Hartree): 0.150017
Internal energy at 0 K (Hartree): -439.109229
Internal energy at 298.15 K (Hartree): -439.101491
Enthalpy at 298.15 K (Hartree): -439.100547
Free energy at 298.15 K (Hartree): -439.141751
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1765.2587455891
Atomization energy at 298.15 K (kcal/mol): -1776.400795393
Atomization enthalpy at 298.15 K (kcal/mol): -1786.476707406
Atomization free energy at 298.15 K (kcal/mol): -1642.533045405