Molecule SMILES: Cc1c(non1)CC=O
Rotational constants A, B, C (GHz): 2.95724, 1.24234, 0.95731
Dipole moment mu (Debye): 2.1198
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1179.6792
Zero-point vibrational energy (Hartree): 0.11075
Internal energy at 0 K (Hartree): -453.923079
Internal energy at 298.15 K (Hartree): -453.914523
Enthalpy at 298.15 K (Hartree): -453.913578
Free energy at 298.15 K (Hartree): -453.957873
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1500.186393809
Atomization energy at 298.15 K (kcal/mol): -1508.14885551
Atomization enthalpy at 298.15 K (kcal/mol): -1516.445151999
Atomization free energy at 298.15 K (kcal/mol): -1398.634729812