Molecule SMILES: OC12CC1C(C2)C1CO1
Rotational constants A, B, C (GHz): 3.59191, 1.11983, 1.01569
Dipole moment mu (Debye): 2.5675
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1222.6655
Zero-point vibrational energy (Hartree): 0.158495
Internal energy at 0 K (Hartree): -422.964389
Internal energy at 298.15 K (Hartree): -422.956075
Enthalpy at 298.15 K (Hartree): -422.955131
Free energy at 298.15 K (Hartree): -422.997462
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1822.9745133731
Atomization energy at 298.15 K (kcal/mol): -1834.6442982461
Atomization enthalpy at 298.15 K (kcal/mol): -1845.313206264
Atomization free energy at 298.15 K (kcal/mol): -1694.217196681