Molecule SMILES: CCC12COC(C)C1N2
Rotational constants A, B, C (GHz): 3.94247, 1.07157, 0.9638
Dipole moment mu (Debye): 1.1822
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1332.0103
Zero-point vibrational energy (Hartree): 0.194705
Internal energy at 0 K (Hartree): -404.343887
Internal energy at 298.15 K (Hartree): -404.334745
Enthalpy at 298.15 K (Hartree): -404.3338
Free energy at 298.15 K (Hartree): -404.377632
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2048.4993654461
Atomization energy at 298.15 K (kcal/mol): -2062.315231099
Atomization enthalpy at 298.15 K (kcal/mol): -2074.762499623
Atomization free energy at 298.15 K (kcal/mol): -1900.055208897