Molecule SMILES: COC12CN(C1)C1CC21
Rotational constants A, B, C (GHz): 3.32244, 1.46748, 1.27376
Dipole moment mu (Debye): 1.0047
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1062.6463
Zero-point vibrational energy (Hartree): 0.172455
Internal energy at 0 K (Hartree): -403.064165
Internal energy at 298.15 K (Hartree): -403.056581
Enthalpy at 298.15 K (Hartree): -403.055637
Free energy at 298.15 K (Hartree): -403.096104
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1873.313912862
Atomization energy at 298.15 K (kcal/mol): -1886.330332049
Atomization enthalpy at 298.15 K (kcal/mol): -1897.592236072
Atomization free energy at 298.15 K (kcal/mol): -1737.107436831