Molecule SMILES: CCC12CCC1C2CO
Rotational constants A, B, C (GHz): 2.32763, 1.16901, 0.93662
Dipole moment mu (Debye): 1.9123
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1382.1419
Zero-point vibrational energy (Hartree): 0.205633
Internal energy at 0 K (Hartree): -388.261959
Internal energy at 298.15 K (Hartree): -388.252193
Enthalpy at 298.15 K (Hartree): -388.251249
Free energy at 298.15 K (Hartree): -388.296769
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2145.6929794381
Atomization energy at 298.15 K (kcal/mol): -2160.0064597281
Atomization enthalpy at 298.15 K (kcal/mol): -2173.047351766
Atomization free energy at 298.15 K (kcal/mol): -1991.5397460071