Molecule SMILES: CCCn1cc[nH]c1=O
Rotational constants A, B, C (GHz): 3.33361, 1.0388, 0.84502
Dipole moment mu (Debye): 3.4088
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1394.1977
Zero-point vibrational energy (Hartree): 0.160162
Internal energy at 0 K (Hartree): -419.273227
Internal energy at 298.15 K (Hartree): -419.26406
Enthalpy at 298.15 K (Hartree): -419.263116
Free energy at 298.15 K (Hartree): -419.308487
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1855.8980280761
Atomization energy at 298.15 K (kcal/mol): -1867.031920263
Atomization enthalpy at 298.15 K (kcal/mol): -1877.700828281
Atomization free energy at 298.15 K (kcal/mol): -1728.1528834011