Molecule SMILES: C1C2CN3CC3COC12
Rotational constants A, B, C (GHz): 2.962, 1.62407, 1.20664
Dipole moment mu (Debye): 1.2371
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1058.6404
Zero-point vibrational energy (Hartree): 0.173712
Internal energy at 0 K (Hartree): -403.091839
Internal energy at 298.15 K (Hartree): -403.084535
Enthalpy at 298.15 K (Hartree): -403.083591
Free energy at 298.15 K (Hartree): -403.123286
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1890.679596928
Atomization energy at 298.15 K (kcal/mol): -1903.8717186351
Atomization enthalpy at 298.15 K (kcal/mol): -1915.133622658
Atomization free energy at 298.15 K (kcal/mol): -1754.164386469