Molecule SMILES: O=CC(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 1.9299, 1.39396, 0.88501
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1336.2162
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -403.108837
Internal energy at 298.15 K (Hartree): -403.099426
Enthalpy at 298.15 K (Hartree): -403.098482
Free energy at 298.15 K (Hartree): -403.14459
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1901.3459949101
Atomization energy at 298.15 K (kcal/mol): -1913.215955154
Atomization enthalpy at 298.15 K (kcal/mol): -1924.477859177
Atomization free energy at 298.15 K (kcal/mol): -1767.5328382051