Molecule SMILES: OC1C2C3C1C1(CC1)N23
Rotational constants A, B, C (GHz): 3.74713, 1.40363, 1.25834
Dipole moment mu (Debye): 1.12
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1035.9918
Zero-point vibrational energy (Hartree): 0.147847
Internal energy at 0 K (Hartree): -401.851331
Internal energy at 298.15 K (Hartree): -401.84396
Enthalpy at 298.15 K (Hartree): -401.843016
Free energy at 298.15 K (Hartree): -401.88275
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1740.1012822701
Atomization energy at 298.15 K (kcal/mol): -1751.4742553861
Atomization enthalpy at 298.15 K (kcal/mol): -1761.550167399
Atomization free energy at 298.15 K (kcal/mol): -1616.9394633311