Molecule SMILES: CC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.71865, 1.95721, 1.72723
Dipole moment mu (Debye): 0.2132
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 850.9924
Zero-point vibrational energy (Hartree): 0.167813
Internal energy at 0 K (Hartree): -365.022516
Internal energy at 298.15 K (Hartree): -365.015537
Enthalpy at 298.15 K (Hartree): -365.014593
Free energy at 298.15 K (Hartree): -365.053242
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1751.026841469
Atomization energy at 298.15 K (kcal/mol): -1763.533723348
Atomization enthalpy at 298.15 K (kcal/mol): -1774.203258875
Atomization free energy at 298.15 K (kcal/mol): -1623.1863154261