Molecule SMILES: CCC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.11856, 1.2107, 1.15187
Dipole moment mu (Debye): 1.6225
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1221.8383
Zero-point vibrational energy (Hartree): 0.208883
Internal energy at 0 K (Hartree): -388.310038
Internal energy at 298.15 K (Hartree): -388.301907
Enthalpy at 298.15 K (Hartree): -388.300963
Free energy at 298.15 K (Hartree): -388.342657
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -2175.8629846491
Atomization energy at 298.15 K (kcal/mol): -2191.2024421541
Atomization enthalpy at 298.15 K (kcal/mol): -2204.243334192
Atomization free energy at 298.15 K (kcal/mol): -2020.334878999