Molecule SMILES: CCC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.00179, 1.52551, 1.38463
Dipole moment mu (Debye): 1.242
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1041.0549
Zero-point vibrational energy (Hartree): 0.17295
Internal energy at 0 K (Hartree): -403.103123
Internal energy at 298.15 K (Hartree): -403.095638
Enthalpy at 298.15 K (Hartree): -403.094694
Free energy at 298.15 K (Hartree): -403.135023
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1897.760408484
Atomization energy at 298.15 K (kcal/mol): -1910.838951062
Atomization enthalpy at 298.15 K (kcal/mol): -1922.100855085
Atomization free energy at 298.15 K (kcal/mol): -1761.529459602