Molecule SMILES: C1NC11CCC2COC12
Rotational constants A, B, C (GHz): 2.97914, 1.55744, 1.25908
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1056.1605
Zero-point vibrational energy (Hartree): 0.173592
Internal energy at 0 K (Hartree): -403.116803
Internal energy at 298.15 K (Hartree): -403.10928
Enthalpy at 298.15 K (Hartree): -403.108336
Free energy at 298.15 K (Hartree): -403.148825
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1906.344731604
Atomization energy at 298.15 K (kcal/mol): -1919.3994288401
Atomization enthalpy at 298.15 K (kcal/mol): -1930.661332863
Atomization free energy at 298.15 K (kcal/mol): -1770.19033882