Molecule SMILES: CC12COC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.11598, 1.90363, 1.60751
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 990.2635
Zero-point vibrational energy (Hartree): 0.170424
Internal energy at 0 K (Hartree): -403.093707
Internal energy at 298.15 K (Hartree): -403.085335
Enthalpy at 298.15 K (Hartree): -403.084391
Free energy at 298.15 K (Hartree): -403.125951
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1891.8517837401
Atomization energy at 298.15 K (kcal/mol): -1904.373725835
Atomization enthalpy at 298.15 K (kcal/mol): -1915.635629858
Atomization free energy at 298.15 K (kcal/mol): -1755.836697954