Molecule SMILES: COC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.97196, 1.60692, 1.51808
Dipole moment mu (Debye): 1.6602
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 933.0714
Zero-point vibrational energy (Hartree): 0.167007
Internal energy at 0 K (Hartree): -365.033575
Internal energy at 298.15 K (Hartree): -365.026127
Enthalpy at 298.15 K (Hartree): -365.025183
Free energy at 298.15 K (Hartree): -365.065172
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1757.9664635
Atomization energy at 298.15 K (kcal/mol): -1770.179043658
Atomization enthalpy at 298.15 K (kcal/mol): -1780.848579185
Atomization free energy at 298.15 K (kcal/mol): -1630.672497796