Molecule SMILES: CC1CC2CC1C2CO
Rotational constants A, B, C (GHz): 2.85956, 1.14025, 1.05181
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1292.556
Zero-point vibrational energy (Hartree): 0.207431
Internal energy at 0 K (Hartree): -388.277384
Internal energy at 298.15 K (Hartree): -388.268555
Enthalpy at 298.15 K (Hartree): -388.267611
Free energy at 298.15 K (Hartree): -388.310752
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -2155.372305763
Atomization energy at 298.15 K (kcal/mol): -2170.2737619861
Atomization enthalpy at 298.15 K (kcal/mol): -2183.314654024
Atomization free energy at 298.15 K (kcal/mol): -2000.3142043541