Molecule SMILES: O=C1CCC11CN1
Rotational constants A, B, C (GHz): 4.10646, 2.80198, 1.94172
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 671.0996
Zero-point vibrational energy (Hartree): 0.113689
Internal energy at 0 K (Hartree): -324.557383
Internal energy at 298.15 K (Hartree): -324.550994
Enthalpy at 298.15 K (Hartree): -324.55005
Free energy at 298.15 K (Hartree): -324.587751
Heat capacity at 298.15 K (cal/mol K): 23.522
Atomization energy at 0 K (kcal/mol): -1363.6849885481
Atomization energy at 298.15 K (kcal/mol): -1372.118709508
Atomization enthalpy at 298.15 K (kcal/mol): -1379.823892519
Atomization free energy at 298.15 K (kcal/mol): -1271.488856232