Molecule SMILES: CC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.37185, 2.64978, 2.17183
Dipole moment mu (Debye): 0.2207
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0982
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 736.2595
Zero-point vibrational energy (Hartree): 0.155353
Internal energy at 0 K (Hartree): -310.601921
Internal energy at 298.15 K (Hartree): -310.595764
Enthalpy at 298.15 K (Hartree): -310.594819
Free energy at 298.15 K (Hartree): -310.631633
Heat capacity at 298.15 K (cal/mol K): 26.042
Atomization energy at 0 K (kcal/mol): -1772.722337635
Atomization energy at 298.15 K (kcal/mol): -1784.857734186
Atomization enthalpy at 298.15 K (kcal/mol): -1794.933646199
Atomization free energy at 298.15 K (kcal/mol): -1651.4951289431