Molecule SMILES: COC(C)C1CN1C
Rotational constants A, B, C (GHz): 2.91213, 1.57459, 1.21913
Dipole moment mu (Debye): 1.9815
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1094.1553
Zero-point vibrational energy (Hartree): 0.186667
Internal energy at 0 K (Hartree): -366.21808
Internal energy at 298.15 K (Hartree): -366.208449
Enthalpy at 298.15 K (Hartree): -366.207505
Free energy at 298.15 K (Hartree): -366.252518
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1873.402391631
Atomization energy at 298.15 K (kcal/mol): -1886.02222513
Atomization enthalpy at 298.15 K (kcal/mol): -1897.877752667
Atomization free energy at 298.15 K (kcal/mol): -1734.520217224