Molecule SMILES: CC1C2C(CO)CC12C
Rotational constants A, B, C (GHz): 2.62994, 1.13189, 0.94098
Dipole moment mu (Debye): 1.1615
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1370.252
Zero-point vibrational energy (Hartree): 0.204775
Internal energy at 0 K (Hartree): -388.261218
Internal energy at 298.15 K (Hartree): -388.251241
Enthalpy at 298.15 K (Hartree): -388.250297
Free energy at 298.15 K (Hartree): -388.295706
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -2145.227995269
Atomization energy at 298.15 K (kcal/mol): -2159.4090711601
Atomization enthalpy at 298.15 K (kcal/mol): -2172.449963198
Atomization free energy at 298.15 K (kcal/mol): -1990.8727039401