Molecule SMILES: CN1C2C3OC2C13
Rotational constants A, B, C (GHz): 7.55671, 2.3932, 2.32995
Dipole moment mu (Debye): 1.4784
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 609.1144
Zero-point vibrational energy (Hartree): 0.112986
Internal energy at 0 K (Hartree): -324.444698
Internal energy at 298.15 K (Hartree): -324.439154
Enthalpy at 298.15 K (Hartree): -324.43821
Free energy at 298.15 K (Hartree): -324.47366
Heat capacity at 298.15 K (cal/mol K): 21.844
Atomization energy at 0 K (kcal/mol): -1292.974136883
Atomization energy at 298.15 K (kcal/mol): -1301.938102948
Atomization enthalpy at 298.15 K (kcal/mol): -1309.643285959
Atomization free energy at 298.15 K (kcal/mol): -1199.895726913