Molecule SMILES: O=C1CNC1C1CCC1
Rotational constants A, B, C (GHz): 2.9983, 1.20117, 1.03979
Dipole moment mu (Debye): 2.4587
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1232.7744
Zero-point vibrational energy (Hartree): 0.171401
Internal energy at 0 K (Hartree): -403.128511
Internal energy at 298.15 K (Hartree): -403.119984
Enthalpy at 298.15 K (Hartree): -403.11904
Free energy at 298.15 K (Hartree): -403.1624
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1913.691606976
Atomization energy at 298.15 K (kcal/mol): -1926.116285176
Atomization enthalpy at 298.15 K (kcal/mol): -1937.378189199
Atomization free energy at 298.15 K (kcal/mol): -1778.708773495