Molecule SMILES: CC1(C)OC1CN1CC1
Rotational constants A, B, C (GHz): 4.09759, 0.83556, 0.80102
Dipole moment mu (Debye): 1.7506
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1553.7898
Zero-point vibrational energy (Hartree): 0.191863
Internal energy at 0 K (Hartree): -404.30462
Internal energy at 298.15 K (Hartree): -404.294667
Enthalpy at 298.15 K (Hartree): -404.293723
Free energy at 298.15 K (Hartree): -404.339871
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2023.8589695431
Atomization energy at 298.15 K (kcal/mol): -2037.165925397
Atomization enthalpy at 298.15 K (kcal/mol): -2049.61382143
Atomization free energy at 298.15 K (kcal/mol): -1876.3598415481