Molecule SMILES: COC12CN3C1CCC23
Rotational constants A, B, C (GHz): 2.82531, 1.5729, 1.34693
Dipole moment mu (Debye): 1.5684
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1050.1717
Zero-point vibrational energy (Hartree): 0.172607
Internal energy at 0 K (Hartree): -403.085821
Internal energy at 298.15 K (Hartree): -403.078008
Enthalpy at 298.15 K (Hartree): -403.077064
Free energy at 298.15 K (Hartree): -403.118254
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1886.903247766
Atomization energy at 298.15 K (kcal/mol): -1899.775967392
Atomization enthalpy at 298.15 K (kcal/mol): -1911.037871415
Atomization free energy at 298.15 K (kcal/mol): -1751.006761181