Molecule SMILES: CCC1C2CCC12CO
Rotational constants A, B, C (GHz): 2.32302, 1.16673, 0.93233
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1390.3007
Zero-point vibrational energy (Hartree): 0.205615
Internal energy at 0 K (Hartree): -388.262031
Internal energy at 298.15 K (Hartree): -388.252288
Enthalpy at 298.15 K (Hartree): -388.251343
Free energy at 298.15 K (Hartree): -388.296849
Heat capacity at 298.15 K (cal/mol K): 36.761
Atomization energy at 0 K (kcal/mol): -2145.738160086
Atomization energy at 298.15 K (kcal/mol): -2160.0660730831
Atomization enthalpy at 298.15 K (kcal/mol): -2173.106337612
Atomization free energy at 298.15 K (kcal/mol): -1991.5899467271