Molecule SMILES: COC(C)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.32013, 1.16527, 0.92502
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1414.5882
Zero-point vibrational energy (Hartree): 0.214181
Internal energy at 0 K (Hartree): -405.50619
Internal energy at 298.15 K (Hartree): -405.494835
Enthalpy at 298.15 K (Hartree): -405.493891
Free energy at 298.15 K (Hartree): -405.543154
Heat capacity at 298.15 K (cal/mol K): 40.452
Atomization energy at 0 K (kcal/mol): -2150.0033387591
Atomization energy at 298.15 K (kcal/mol): -2164.2076324831
Atomization enthalpy at 298.15 K (kcal/mol): -2177.841520526
Atomization free energy at 298.15 K (kcal/mol): -1990.208171909