Molecule SMILES: O=C1OCCN2CCC12
Rotational constants A, B, C (GHz): 2.34107, 1.99435, 1.2067
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1022.8077
Zero-point vibrational energy (Hartree): 0.150017
Internal energy at 0 K (Hartree): -439.097769
Internal energy at 298.15 K (Hartree): -439.090367
Enthalpy at 298.15 K (Hartree): -439.089423
Free energy at 298.15 K (Hartree): -439.129912
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1758.0674924491
Atomization energy at 298.15 K (kcal/mol): -1769.420385277
Atomization enthalpy at 298.15 K (kcal/mol): -1779.49629729
Atomization free energy at 298.15 K (kcal/mol): -1635.103966354