Molecule SMILES: CC1(CO)C2CCC12C
Rotational constants A, B, C (GHz): 2.42623, 1.3373, 1.1123
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1238.1404
Zero-point vibrational energy (Hartree): 0.204512
Internal energy at 0 K (Hartree): -388.261535
Internal energy at 298.15 K (Hartree): -388.251557
Enthalpy at 298.15 K (Hartree): -388.250612
Free energy at 298.15 K (Hartree): -388.295719
Heat capacity at 298.15 K (cal/mol K): 38.067
Atomization energy at 0 K (kcal/mol): -2145.426915622
Atomization energy at 298.15 K (kcal/mol): -2159.607364004
Atomization enthalpy at 298.15 K (kcal/mol): -2172.647628533
Atomization free energy at 298.15 K (kcal/mol): -1990.880861557