Molecule SMILES: C1OC23C1CC1C2CC31
Rotational constants A, B, C (GHz): 2.99773, 1.99959, 1.47079
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 925.1819
Zero-point vibrational energy (Hartree): 0.162022
Internal energy at 0 K (Hartree): -385.80066
Internal energy at 298.15 K (Hartree): -385.794308
Enthalpy at 298.15 K (Hartree): -385.793363
Free energy at 298.15 K (Hartree): -385.830986
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1856.908945075
Atomization energy at 298.15 K (kcal/mol): -1869.8105301151
Atomization enthalpy at 298.15 K (kcal/mol): -1880.478810624
Atomization free energy at 298.15 K (kcal/mol): -1726.683884832