Molecule SMILES: CC1(O)CCCC1(C)O
Rotational constants A, B, C (GHz): 1.82985, 1.80463, 1.44491
Dipole moment mu (Debye): 2.2535
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1100.0354
Zero-point vibrational energy (Hartree): 0.204521
Internal energy at 0 K (Hartree): -425.45222
Internal energy at 298.15 K (Hartree): -425.442245
Enthalpy at 298.15 K (Hartree): -425.441301
Free energy at 298.15 K (Hartree): -425.486121
Heat capacity at 298.15 K (cal/mol K): 39.225
Atomization energy at 0 K (kcal/mol): -2128.4076165241
Atomization energy at 298.15 K (kcal/mol): -2142.5893199241
Atomization enthalpy at 298.15 K (kcal/mol): -2155.630211962
Atomization free energy at 298.15 K (kcal/mol): -1973.4279537401