Molecule SMILES: CC1COC2CN3C2C13
Rotational constants A, B, C (GHz): 2.58142, 1.841, 1.40772
Dipole moment mu (Debye): 0.9616
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 996.2231
Zero-point vibrational energy (Hartree): 0.173739
Internal energy at 0 K (Hartree): -403.101719
Internal energy at 298.15 K (Hartree): -403.094356
Enthalpy at 298.15 K (Hartree): -403.093412
Free energy at 298.15 K (Hartree): -403.133287
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1896.8793858481
Atomization energy at 298.15 K (kcal/mol): -1910.034484524
Atomization enthalpy at 298.15 K (kcal/mol): -1921.296388547
Atomization free energy at 298.15 K (kcal/mol): -1760.440103978