Molecule SMILES: CC1N2CC2C2OC12C
Rotational constants A, B, C (GHz): 2.52706, 1.84564, 1.3615
Dipole moment mu (Debye): 1.2664
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1019.9636
Zero-point vibrational energy (Hartree): 0.171002
Internal energy at 0 K (Hartree): -403.117671
Internal energy at 298.15 K (Hartree): -403.109488
Enthalpy at 298.15 K (Hartree): -403.108544
Free energy at 298.15 K (Hartree): -403.149804
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1906.889409416
Atomization energy at 298.15 K (kcal/mol): -1919.5299507121
Atomization enthalpy at 298.15 K (kcal/mol): -1930.791854735
Atomization free energy at 298.15 K (kcal/mol): -1770.8046701311