Molecule SMILES: CN1C2C1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.68597, 1.41142, 1.1369
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1163.2896
Zero-point vibrational energy (Hartree): 0.170438
Internal energy at 0 K (Hartree): -403.078844
Internal energy at 298.15 K (Hartree): -403.070359
Enthalpy at 298.15 K (Hartree): -403.069415
Free energy at 298.15 K (Hartree): -403.11155
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1882.525117473
Atomization energy at 298.15 K (kcal/mol): -1894.9761510511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.238055074
Atomization free energy at 298.15 K (kcal/mol): -1746.7999408451