Molecule SMILES: CC1C2OC2C1N1CC1
Rotational constants A, B, C (GHz): 2.74427, 1.48446, 1.25391
Dipole moment mu (Debye): 1.4963
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1090.4672
Zero-point vibrational energy (Hartree): 0.170615
Internal energy at 0 K (Hartree): -403.071127
Internal energy at 298.15 K (Hartree): -403.062739
Enthalpy at 298.15 K (Hartree): -403.061795
Free energy at 298.15 K (Hartree): -403.104186
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1877.6826305201
Atomization energy at 298.15 K (kcal/mol): -1890.1945324711
Atomization enthalpy at 298.15 K (kcal/mol): -1901.456436494
Atomization free energy at 298.15 K (kcal/mol): -1742.1789645691