Molecule SMILES: ON=C1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.27191, 1.29253, 1.09563
Dipole moment mu (Debye): 1.0053
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1157.4076
Zero-point vibrational energy (Hartree): 0.173188
Internal energy at 0 K (Hartree): -403.114351
Internal energy at 298.15 K (Hartree): -403.106419
Enthalpy at 298.15 K (Hartree): -403.105475
Free energy at 298.15 K (Hartree): -403.147383
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1904.806079536
Atomization energy at 298.15 K (kcal/mol): -1917.6041255911
Atomization enthalpy at 298.15 K (kcal/mol): -1928.866029614
Atomization free energy at 298.15 K (kcal/mol): -1769.285470842