Molecule SMILES: CCC12OC1CN1CC21
Rotational constants A, B, C (GHz): 2.87572, 1.39981, 1.2715
Dipole moment mu (Debye): 1.4311
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1108.888
Zero-point vibrational energy (Hartree): 0.171668
Internal energy at 0 K (Hartree): -403.113562
Internal energy at 298.15 K (Hartree): -403.105531
Enthalpy at 298.15 K (Hartree): -403.104587
Free energy at 298.15 K (Hartree): -403.146104
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1904.3109749351
Atomization energy at 298.15 K (kcal/mol): -1917.046897599
Atomization enthalpy at 298.15 K (kcal/mol): -1928.308801622
Atomization free energy at 298.15 K (kcal/mol): -1768.482886831