Molecule SMILES: COC1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.7329, 1.27448, 1.09722
Dipole moment mu (Debye): 3.4216
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1204.0514
Zero-point vibrational energy (Hartree): 0.169866
Internal energy at 0 K (Hartree): -440.22728
Internal energy at 298.15 K (Hartree): -440.218002
Enthalpy at 298.15 K (Hartree): -440.217058
Free energy at 298.15 K (Hartree): -440.261409
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1838.9941906341
Atomization energy at 298.15 K (kcal/mol): -1850.946982066
Atomization enthalpy at 298.15 K (kcal/mol): -1862.208886089
Atomization free energy at 298.15 K (kcal/mol): -1703.9059356411