Molecule SMILES: CC(N1CC1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.61699, 1.24436, 1.07584
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1251.216
Zero-point vibrational energy (Hartree): 0.192684
Internal energy at 0 K (Hartree): -404.303554
Internal energy at 298.15 K (Hartree): -404.294018
Enthalpy at 298.15 K (Hartree): -404.293073
Free energy at 298.15 K (Hartree): -404.337582
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2023.1900449491
Atomization energy at 298.15 K (kcal/mol): -2036.7586720561
Atomization enthalpy at 298.15 K (kcal/mol): -2049.20594058
Atomization free energy at 298.15 K (kcal/mol): -1874.923473447