Molecule SMILES: C1C2C3CCC=C1C23
Rotational constants A, B, C (GHz): 3.74474, 2.46038, 1.86648
Dipole moment mu (Debye): 0.7221
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 767.2796
Zero-point vibrational energy (Hartree): 0.156801
Internal energy at 0 K (Hartree): -310.606586
Internal energy at 298.15 K (Hartree): -310.600607
Enthalpy at 298.15 K (Hartree): -310.599663
Free energy at 298.15 K (Hartree): -310.636135
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1775.64966712
Atomization energy at 298.15 K (kcal/mol): -1787.8967602731
Atomization enthalpy at 298.15 K (kcal/mol): -1797.973299795
Atomization free energy at 298.15 K (kcal/mol): -1654.3201744611