Molecule SMILES: CC1COC2C3CN3C12
Rotational constants A, B, C (GHz): 2.50182, 1.86881, 1.40354
Dipole moment mu (Debye): 0.9196
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 997.2914
Zero-point vibrational energy (Hartree): 0.173087
Internal energy at 0 K (Hartree): -403.098593
Internal energy at 298.15 K (Hartree): -403.09096
Enthalpy at 298.15 K (Hartree): -403.090015
Free energy at 298.15 K (Hartree): -403.130516
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1894.9177927141
Atomization energy at 298.15 K (kcal/mol): -1907.90346396
Atomization enthalpy at 298.15 K (kcal/mol): -1919.164740474
Atomization free energy at 298.15 K (kcal/mol): -1758.701276539