Molecule SMILES: CC1CC=C2CCC2C1
Rotational constants A, B, C (GHz): 3.42592, 1.20737, 0.95356
Dipole moment mu (Debye): 0.2451
Isotropic polarizability alpha (Bohr^3): 92.94
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1313.2693
Zero-point vibrational energy (Hartree): 0.208015
Internal energy at 0 K (Hartree): -351.167462
Internal energy at 298.15 K (Hartree): -351.159124
Enthalpy at 298.15 K (Hartree): -351.15818
Free energy at 298.15 K (Hartree): -351.199918
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -2223.071114228
Atomization energy at 298.15 K (kcal/mol): -2238.2813048791
Atomization enthalpy at 298.15 K (kcal/mol): -2251.322196917
Atomization free energy at 298.15 K (kcal/mol): -2067.6967482831