Molecule SMILES: ON=C1CCCC2CC12
Rotational constants A, B, C (GHz): 2.90179, 1.30673, 0.99989
Dipole moment mu (Debye): 1.1106
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1216.2183
Zero-point vibrational energy (Hartree): 0.172987
Internal energy at 0 K (Hartree): -403.116747
Internal energy at 298.15 K (Hartree): -403.108614
Enthalpy at 298.15 K (Hartree): -403.10767
Free energy at 298.15 K (Hartree): -403.149363
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1906.3095911
Atomization energy at 298.15 K (kcal/mol): -1918.981507846
Atomization enthalpy at 298.15 K (kcal/mol): -1930.243411869
Atomization free energy at 298.15 K (kcal/mol): -1770.527938662