Molecule SMILES: c1c(non1)CCC=O
Rotational constants A, B, C (GHz): 6.35783, 0.68801, 0.64818
Dipole moment mu (Debye): 1.256
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1609.3827
Zero-point vibrational energy (Hartree): 0.111486
Internal energy at 0 K (Hartree): -453.913118
Internal energy at 298.15 K (Hartree): -453.90482
Enthalpy at 298.15 K (Hartree): -453.903876
Free energy at 298.15 K (Hartree): -453.948253
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1493.93577666
Atomization energy at 298.15 K (kcal/mol): -1502.060135683
Atomization enthalpy at 298.15 K (kcal/mol): -1510.3570596811
Atomization free energy at 298.15 K (kcal/mol): -1392.5980932321