Molecule SMILES: CCC1(C)CC1C1CO1
Rotational constants A, B, C (GHz): 2.76865, 1.0987, 0.91708
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1396.6112
Zero-point vibrational energy (Hartree): 0.204269
Internal energy at 0 K (Hartree): -388.263409
Internal energy at 298.15 K (Hartree): -388.253428
Enthalpy at 298.15 K (Hartree): -388.252484
Free energy at 298.15 K (Hartree): -388.298289
Heat capacity at 298.15 K (cal/mol K): 37.392
Atomization energy at 0 K (kcal/mol): -2146.6028674881
Atomization energy at 298.15 K (kcal/mol): -2160.7814333431
Atomization enthalpy at 298.15 K (kcal/mol): -2173.822325381
Atomization free energy at 298.15 K (kcal/mol): -1992.4935596871