Molecule SMILES: C1CN2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 4.18943, 1.56921, 1.46274
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 928.1416
Zero-point vibrational energy (Hartree): 0.150374
Internal energy at 0 K (Hartree): -401.853756
Internal energy at 298.15 K (Hartree): -401.847563
Enthalpy at 298.15 K (Hartree): -401.846619
Free energy at 298.15 K (Hartree): -401.884189
Heat capacity at 298.15 K (cal/mol K): 26.125
Atomization energy at 0 K (kcal/mol): -1741.622991595
Atomization energy at 298.15 K (kcal/mol): -1753.735170313
Atomization enthalpy at 298.15 K (kcal/mol): -1763.811082326
Atomization free energy at 298.15 K (kcal/mol): -1617.842448782