Molecule SMILES: CC1OC1(C)C1CCC1
Rotational constants A, B, C (GHz): 3.27439, 1.08148, 0.92937
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1380.2468
Zero-point vibrational energy (Hartree): 0.204459
Internal energy at 0 K (Hartree): -388.274804
Internal energy at 298.15 K (Hartree): -388.265009
Enthalpy at 298.15 K (Hartree): -388.264065
Free energy at 298.15 K (Hartree): -388.309384
Heat capacity at 298.15 K (cal/mol K): 36.854
Atomization energy at 0 K (kcal/mol): -2153.7533325431
Atomization energy at 298.15 K (kcal/mol): -2168.048615072
Atomization enthalpy at 298.15 K (kcal/mol): -2181.08950711
Atomization free energy at 298.15 K (kcal/mol): -1999.455772042