Molecule SMILES: CCC12CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.36371, 1.44066, 1.07888
Dipole moment mu (Debye): 1.2005
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1239.6148
Zero-point vibrational energy (Hartree): 0.206093
Internal energy at 0 K (Hartree): -388.301597
Internal energy at 298.15 K (Hartree): -388.292305
Enthalpy at 298.15 K (Hartree): -388.291361
Free energy at 298.15 K (Hartree): -388.335122
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -2170.5661811801
Atomization energy at 298.15 K (kcal/mol): -2185.1771007361
Atomization enthalpy at 298.15 K (kcal/mol): -2198.217992774
Atomization free energy at 298.15 K (kcal/mol): -2015.6065986841