Molecule SMILES: CCC1(COC)CN1
Rotational constants A, B, C (GHz): 2.67422, 1.45784, 1.1006
Dipole moment mu (Debye): 0.8431
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1180.5849
Zero-point vibrational energy (Hartree): 0.18746
Internal energy at 0 K (Hartree): -366.228342
Internal energy at 298.15 K (Hartree): -366.218759
Enthalpy at 298.15 K (Hartree): -366.217815
Free energy at 298.15 K (Hartree): -366.263308
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1879.8418889891
Atomization energy at 298.15 K (kcal/mol): -1892.49184292
Atomization enthalpy at 298.15 K (kcal/mol): -1904.347370457
Atomization free energy at 298.15 K (kcal/mol): -1741.291039334