Molecule SMILES: CC1OC2CCN3C1C23
Rotational constants A, B, C (GHz): 2.72327, 1.73094, 1.6152
Dipole moment mu (Debye): 0.394
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 963.3486
Zero-point vibrational energy (Hartree): 0.173621
Internal energy at 0 K (Hartree): -403.135784
Internal energy at 298.15 K (Hartree): -403.128492
Enthalpy at 298.15 K (Hartree): -403.127548
Free energy at 298.15 K (Hartree): -403.167274
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1918.2554799331
Atomization energy at 298.15 K (kcal/mol): -1931.455131748
Atomization enthalpy at 298.15 K (kcal/mol): -1942.717035771
Atomization free energy at 298.15 K (kcal/mol): -1781.7672523611