Molecule SMILES: CC12C3CN1C1C3OC21
Rotational constants A, B, C (GHz): 2.76717, 2.18301, 1.74774
Dipole moment mu (Debye): 1.0676
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 855.6829
Zero-point vibrational energy (Hartree): 0.149874
Internal energy at 0 K (Hartree): -401.874521
Internal energy at 298.15 K (Hartree): -401.868141
Enthalpy at 298.15 K (Hartree): -401.867196
Free energy at 298.15 K (Hartree): -401.904851
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1754.6532159801
Atomization energy at 298.15 K (kcal/mol): -1766.648050515
Atomization enthalpy at 298.15 K (kcal/mol): -1776.723335019
Atomization free energy at 298.15 K (kcal/mol): -1630.80803974