Molecule SMILES: CC12OCC1CC21CN1
Rotational constants A, B, C (GHz): 2.57528, 1.61672, 1.38607
Dipole moment mu (Debye): 1.1736
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1040.0197
Zero-point vibrational energy (Hartree): 0.170952
Internal energy at 0 K (Hartree): -403.091401
Internal energy at 298.15 K (Hartree): -403.083114
Enthalpy at 298.15 K (Hartree): -403.08217
Free energy at 298.15 K (Hartree): -403.124135
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1890.4047479861
Atomization energy at 298.15 K (kcal/mol): -1902.9800283461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.241932369
Atomization free energy at 298.15 K (kcal/mol): -1754.6971416101