Molecule SMILES: CC12COC1C1NC1C2
Rotational constants A, B, C (GHz): 2.67519, 1.80379, 1.40578
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 995.8132
Zero-point vibrational energy (Hartree): 0.173176
Internal energy at 0 K (Hartree): -403.115288
Internal energy at 298.15 K (Hartree): -403.107824
Enthalpy at 298.15 K (Hartree): -403.10688
Free energy at 298.15 K (Hartree): -403.146749
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1905.3940554691
Atomization energy at 298.15 K (kcal/mol): -1918.485775736
Atomization enthalpy at 298.15 K (kcal/mol): -1929.747679759
Atomization free energy at 298.15 K (kcal/mol): -1768.887630136