Molecule SMILES: COC12CN(C1)C2(C)C
Rotational constants A, B, C (GHz): 2.49219, 1.36197, 1.28302
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1170.172
Zero-point vibrational energy (Hartree): 0.19276
Internal energy at 0 K (Hartree): -404.2635
Internal energy at 298.15 K (Hartree): -404.253806
Enthalpy at 298.15 K (Hartree): -404.252862
Free energy at 298.15 K (Hartree): -404.297979
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1998.055799463
Atomization energy at 298.15 K (kcal/mol): -2011.525280148
Atomization enthalpy at 298.15 K (kcal/mol): -2023.973176181
Atomization free energy at 298.15 K (kcal/mol): -1850.07223452