Molecule SMILES: CCC1(C)CC2(CC2)O1
Rotational constants A, B, C (GHz): 3.0521, 1.11503, 1.00105
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1342.0528
Zero-point vibrational energy (Hartree): 0.203763
Internal energy at 0 K (Hartree): -388.274299
Internal energy at 298.15 K (Hartree): -388.264573
Enthalpy at 298.15 K (Hartree): -388.263629
Free energy at 298.15 K (Hartree): -388.308801
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -2153.436440498
Atomization energy at 298.15 K (kcal/mol): -2167.7750211481
Atomization enthalpy at 298.15 K (kcal/mol): -2180.815913186
Atomization free energy at 298.15 K (kcal/mol): -1999.0899342951