Molecule SMILES: CCC1(C)COC2CC12
Rotational constants A, B, C (GHz): 2.74439, 1.26843, 1.20184
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1204.7776
Zero-point vibrational energy (Hartree): 0.206034
Internal energy at 0 K (Hartree): -388.284775
Internal energy at 298.15 K (Hartree): -388.275725
Enthalpy at 298.15 K (Hartree): -388.27478
Free energy at 298.15 K (Hartree): -388.317971
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -2160.0102247821
Atomization energy at 298.15 K (kcal/mol): -2174.7730015161
Atomization enthalpy at 298.15 K (kcal/mol): -2187.813266045
Atomization free energy at 298.15 K (kcal/mol): -2004.8441918251