Molecule SMILES: c1conc1C2CCC2
Rotational constants A, B, C (GHz): 4.9079, 0.9636, 0.92291
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1303.5414
Zero-point vibrational energy (Hartree): 0.149559
Internal energy at 0 K (Hartree): -401.93576
Internal energy at 298.15 K (Hartree): -401.928209
Enthalpy at 298.15 K (Hartree): -401.927265
Free energy at 298.15 K (Hartree): -401.968651
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1793.0812396311
Atomization energy at 298.15 K (kcal/mol): -1804.341261127
Atomization enthalpy at 298.15 K (kcal/mol): -1814.41717314
Atomization free energy at 298.15 K (kcal/mol): -1670.8431139401