Molecule SMILES: C1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 5.04331, 2.94204, 2.89961
Dipole moment mu (Debye): 0.1781
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0989
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 591.5789
Zero-point vibrational energy (Hartree): 0.152218
Internal energy at 0 K (Hartree): -272.542567
Internal energy at 298.15 K (Hartree): -272.537534
Enthalpy at 298.15 K (Hartree): -272.53659
Free energy at 298.15 K (Hartree): -272.570884
Heat capacity at 298.15 K (cal/mol K): 22.032
Atomization energy at 0 K (kcal/mol): -1639.325219397
Atomization energy at 298.15 K (kcal/mol): -1651.276755811
Atomization enthalpy at 298.15 K (kcal/mol): -1660.760926837
Atomization free energy at 298.15 K (kcal/mol): -1526.349754055