Molecule SMILES: COC1(C)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.50701, 1.39134, 1.18933
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1109.0795
Zero-point vibrational energy (Hartree): 0.169835
Internal energy at 0 K (Hartree): -403.036833
Internal energy at 298.15 K (Hartree): -403.028463
Enthalpy at 298.15 K (Hartree): -403.027519
Free energy at 298.15 K (Hartree): -403.069662
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1856.1628368741
Atomization energy at 298.15 K (kcal/mol): -1868.6860339871
Atomization enthalpy at 298.15 K (kcal/mol): -1879.94793801
Atomization free energy at 298.15 K (kcal/mol): -1720.5148438531