Molecule SMILES: CC(C)C1NC11COC1
Rotational constants A, B, C (GHz): 3.55798, 0.98996, 0.88209
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1408.4171
Zero-point vibrational energy (Hartree): 0.193301
Internal energy at 0 K (Hartree): -404.301573
Internal energy at 298.15 K (Hartree): -404.291943
Enthalpy at 298.15 K (Hartree): -404.290998
Free energy at 298.15 K (Hartree): -404.336482
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -2021.9469496201
Atomization energy at 298.15 K (kcal/mol): -2035.4565908811
Atomization enthalpy at 298.15 K (kcal/mol): -2047.903859405
Atomization free energy at 298.15 K (kcal/mol): -1874.233213547