Molecule SMILES: C1CN2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.11865, 2.07714, 1.66624
Dipole moment mu (Debye): 1.7461
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 854.0542
Zero-point vibrational energy (Hartree): 0.151985
Internal energy at 0 K (Hartree): -401.891183
Internal energy at 298.15 K (Hartree): -401.885162
Enthalpy at 298.15 K (Hartree): -401.884218
Free energy at 298.15 K (Hartree): -401.921564
Heat capacity at 298.15 K (cal/mol K): 25.574
Atomization energy at 0 K (kcal/mol): -1765.1087709381
Atomization energy at 298.15 K (kcal/mol): -1777.328881204
Atomization enthalpy at 298.15 K (kcal/mol): -1787.404793217
Atomization free energy at 298.15 K (kcal/mol): -1641.295597657