Molecule SMILES: O=C1CC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.34765, 1.43655, 1.40881
Dipole moment mu (Debye): 3.025
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1006.1875
Zero-point vibrational energy (Hartree): 0.161519
Internal energy at 0 K (Hartree): -385.827549
Internal energy at 298.15 K (Hartree): -385.82063
Enthalpy at 298.15 K (Hartree): -385.819686
Free energy at 298.15 K (Hartree): -385.858652
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1873.782034576
Atomization energy at 298.15 K (kcal/mol): -1886.3278220131
Atomization enthalpy at 298.15 K (kcal/mol): -1896.996730031
Atomization free energy at 298.15 K (kcal/mol): -1744.0445488261