Molecule SMILES: CC12COC(C1)C1NC21
Rotational constants A, B, C (GHz): 2.34626, 2.14164, 1.50848
Dipole moment mu (Debye): 1.5435
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 951.8083
Zero-point vibrational energy (Hartree): 0.173947
Internal energy at 0 K (Hartree): -403.129139
Internal energy at 298.15 K (Hartree): -403.122025
Enthalpy at 298.15 K (Hartree): -403.12108
Free energy at 298.15 K (Hartree): -403.160066
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1914.0856826281
Atomization energy at 298.15 K (kcal/mol): -1927.397031045
Atomization enthalpy at 298.15 K (kcal/mol): -1938.658307559
Atomization free energy at 298.15 K (kcal/mol): -1777.244167489