Molecule SMILES: CC1(C)CCCC1O
Rotational constants A, B, C (GHz): 2.39278, 2.12978, 1.54588
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 964.2655
Zero-point vibrational energy (Hartree): 0.200356
Internal energy at 0 K (Hartree): -350.226972
Internal energy at 298.15 K (Hartree): -350.217978
Enthalpy at 298.15 K (Hartree): -350.217034
Free energy at 298.15 K (Hartree): -350.259777
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -2027.586373003
Atomization energy at 298.15 K (kcal/mol): -2041.4951099881
Atomization enthalpy at 298.15 K (kcal/mol): -2053.94363353
Atomization free energy at 298.15 K (kcal/mol): -1881.302102432