Molecule SMILES: C1CN2C1C21CC2OC12
Rotational constants A, B, C (GHz): 4.33913, 1.27432, 1.23175
Dipole moment mu (Debye): 3.1719
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1059.7788
Zero-point vibrational energy (Hartree): 0.148351
Internal energy at 0 K (Hartree): -401.850707
Internal energy at 298.15 K (Hartree): -401.843628
Enthalpy at 298.15 K (Hartree): -401.842684
Free energy at 298.15 K (Hartree): -401.88211
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1739.709716654
Atomization energy at 298.15 K (kcal/mol): -1751.2659223981
Atomization enthalpy at 298.15 K (kcal/mol): -1761.341834411
Atomization free energy at 298.15 K (kcal/mol): -1616.537857571