Molecule SMILES: CC12COC11CN(C1)C2
Rotational constants A, B, C (GHz): 2.62209, 1.94992, 1.59612
Dipole moment mu (Debye): 1.3803
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 934.8304
Zero-point vibrational energy (Hartree): 0.173082
Internal energy at 0 K (Hartree): -403.053066
Internal energy at 298.15 K (Hartree): -403.045975
Enthalpy at 298.15 K (Hartree): -403.04503
Free energy at 298.15 K (Hartree): -403.083891
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1866.3491904711
Atomization energy at 298.15 K (kcal/mol): -1879.674971595
Atomization enthalpy at 298.15 K (kcal/mol): -1890.936248109
Atomization free energy at 298.15 K (kcal/mol): -1729.443669414