Molecule SMILES: C1CC23C4OC2C4CN13
Rotational constants A, B, C (GHz): 3.16372, 1.95077, 1.45929
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 911.1942
Zero-point vibrational energy (Hartree): 0.149561
Internal energy at 0 K (Hartree): -401.839194
Internal energy at 298.15 K (Hartree): -401.83286
Enthalpy at 298.15 K (Hartree): -401.831915
Free energy at 298.15 K (Hartree): -401.869546
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1732.4852055371
Atomization energy at 298.15 K (kcal/mol): -1744.508905486
Atomization enthalpy at 298.15 K (kcal/mol): -1754.58418999
Atomization free energy at 298.15 K (kcal/mol): -1608.653834495