Molecule SMILES: CCc1c(non1)CO
Rotational constants A, B, C (GHz): 1.95723, 1.67238, 1.00074
Dipole moment mu (Debye): 2.5414
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1181.9746
Zero-point vibrational energy (Hartree): 0.135607
Internal energy at 0 K (Hartree): -455.110079
Internal energy at 298.15 K (Hartree): -455.101294
Enthalpy at 298.15 K (Hartree): -455.100349
Free energy at 298.15 K (Hartree): -455.144178
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1617.187956895
Atomization energy at 298.15 K (kcal/mol): -1626.783824523
Atomization enthalpy at 298.15 K (kcal/mol): -1636.266113022
Atomization free energy at 298.15 K (kcal/mol): -1501.829212371