Molecule SMILES: CCC1(CC)CCC1O
Rotational constants A, B, C (GHz): 1.80346, 1.38838, 1.16106
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1303.0086
Zero-point vibrational energy (Hartree): 0.227556
Internal energy at 0 K (Hartree): -389.488416
Internal energy at 298.15 K (Hartree): -389.47773
Enthalpy at 298.15 K (Hartree): -389.476785
Free energy at 298.15 K (Hartree): -389.523543
Heat capacity at 298.15 K (cal/mol K): 40.456
Atomization energy at 0 K (kcal/mol): -2287.454165137
Atomization energy at 298.15 K (kcal/mol): -2302.9674426351
Atomization enthalpy at 298.15 K (kcal/mol): -2317.193699174
Atomization free energy at 298.15 K (kcal/mol): -2120.1288902871