Molecule SMILES: CCCCCC=O
Rotational constants A, B, C (GHz): 13.06975, 0.76781, 0.75543
Dipole moment mu (Debye): 2.852
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1499.9313
Zero-point vibrational energy (Hartree): 0.1695
Internal energy at 0 K (Hartree): -310.940708
Internal energy at 298.15 K (Hartree): -310.931691
Enthalpy at 298.15 K (Hartree): -310.930747
Free energy at 298.15 K (Hartree): -310.97521
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1752.143807489
Atomization energy at 298.15 K (kcal/mol): -1763.3718260261
Atomization enthalpy at 298.15 K (kcal/mol): -1774.041989062
Atomization free energy at 298.15 K (kcal/mol): -1629.422499868