Molecule SMILES: CC1C2C1C1C(C)C21
Rotational constants A, B, C (GHz): 3.69047, 1.71014, 1.42791
Dipole moment mu (Debye): 0.1464
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 972.0727
Zero-point vibrational energy (Hartree): 0.177004
Internal energy at 0 K (Hartree): -311.792314
Internal energy at 298.15 K (Hartree): -311.784444
Enthalpy at 298.15 K (Hartree): -311.783499
Free energy at 298.15 K (Hartree): -311.824137
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1891.853038758
Atomization energy at 298.15 K (kcal/mol): -1904.6906178801
Atomization enthalpy at 298.15 K (kcal/mol): -1915.952521903
Atomization free energy at 298.15 K (kcal/mol): -1758.5795397931