Molecule SMILES: CC12OC3C1C1CN1C23
Rotational constants A, B, C (GHz): 3.05976, 1.86905, 1.52942
Dipole moment mu (Debye): 1.8102
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 912.3185
Zero-point vibrational energy (Hartree): 0.148525
Internal energy at 0 K (Hartree): -401.853916
Internal energy at 298.15 K (Hartree): -401.847017
Enthalpy at 298.15 K (Hartree): -401.846073
Free energy at 298.15 K (Hartree): -401.884898
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1741.7233930351
Atomization energy at 298.15 K (kcal/mol): -1753.392550399
Atomization enthalpy at 298.15 K (kcal/mol): -1763.468462412
Atomization free energy at 298.15 K (kcal/mol): -1618.2873526631