Molecule SMILES: COC1CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.78076, 1.31368, 1.17852
Dipole moment mu (Debye): 1.0146
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1113.0361
Zero-point vibrational energy (Hartree): 0.172753
Internal energy at 0 K (Hartree): -403.097284
Internal energy at 298.15 K (Hartree): -403.089624
Enthalpy at 298.15 K (Hartree): -403.08868
Free energy at 298.15 K (Hartree): -403.129514
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1894.096383433
Atomization energy at 298.15 K (kcal/mol): -1907.065111936
Atomization enthalpy at 298.15 K (kcal/mol): -1918.327015959
Atomization free energy at 298.15 K (kcal/mol): -1758.072512521