Molecule SMILES: C1N2CC11OCCC21
Rotational constants A, B, C (GHz): 4.19089, 2.16981, 1.87922
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 761.1501
Zero-point vibrational energy (Hartree): 0.144868
Internal energy at 0 K (Hartree): -363.754458
Internal energy at 298.15 K (Hartree): -363.748427
Enthalpy at 298.15 K (Hartree): -363.747483
Free energy at 298.15 K (Hartree): -363.784579
Heat capacity at 298.15 K (cal/mol K): 24.702
Atomization energy at 0 K (kcal/mol): -1583.160653861
Atomization energy at 298.15 K (kcal/mol): -1594.485308784
Atomization enthalpy at 298.15 K (kcal/mol): -1603.968852301
Atomization free energy at 298.15 K (kcal/mol): -1468.311446645