Molecule SMILES: O=C1CCCCN2CC12
Rotational constants A, B, C (GHz): 2.1966, 1.88583, 1.23061
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1066.9146
Zero-point vibrational energy (Hartree): 0.173042
Internal energy at 0 K (Hartree): -403.147021
Internal energy at 298.15 K (Hartree): -403.139127
Enthalpy at 298.15 K (Hartree): -403.138182
Free energy at 298.15 K (Hartree): -403.179338
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1925.3067985661
Atomization energy at 298.15 K (kcal/mol): -1938.1286899631
Atomization enthalpy at 298.15 K (kcal/mol): -1949.389966477
Atomization free energy at 298.15 K (kcal/mol): -1789.337520937