Molecule SMILES: CC1CC1CC1OC1C
Rotational constants A, B, C (GHz): 3.23762, 0.84432, 0.76907
Dipole moment mu (Debye): 1.7135
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1611.9715
Zero-point vibrational energy (Hartree): 0.204047
Internal energy at 0 K (Hartree): -388.264732
Internal energy at 298.15 K (Hartree): -388.254552
Enthalpy at 298.15 K (Hartree): -388.253608
Free energy at 298.15 K (Hartree): -388.300879
Heat capacity at 298.15 K (cal/mol K): 37.359
Atomization energy at 0 K (kcal/mol): -2147.433061895
Atomization energy at 298.15 K (kcal/mol): -2161.4867534591
Atomization enthalpy at 298.15 K (kcal/mol): -2174.527645497
Atomization free energy at 298.15 K (kcal/mol): -1994.1188079971