Molecule SMILES: CCC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 4.43781, 1.03955, 1.0087
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1291.0099
Zero-point vibrational energy (Hartree): 0.18406
Internal energy at 0 K (Hartree): -387.047542
Internal energy at 298.15 K (Hartree): -387.039755
Enthalpy at 298.15 K (Hartree): -387.038811
Free energy at 298.15 K (Hartree): -387.079905
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -2011.4870020991
Atomization energy at 298.15 K (kcal/mol): -2025.2652172121
Atomization enthalpy at 298.15 K (kcal/mol): -2037.12011724
Atomization free energy at 298.15 K (kcal/mol): -1869.1692159171