Molecule SMILES: Cc1c(=O)c(non1)C
Rotational constants A, B, C (GHz): 2.50207, 1.75291, 1.04399
Dipole moment mu (Debye): 0.9875
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1093.6519
Zero-point vibrational energy (Hartree): 0.110268
Internal energy at 0 K (Hartree): -453.909313
Internal energy at 298.15 K (Hartree): -453.90091
Enthalpy at 298.15 K (Hartree): -453.899966
Free energy at 298.15 K (Hartree): -453.942442
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1491.548104915
Atomization energy at 298.15 K (kcal/mol): -1499.606575493
Atomization enthalpy at 298.15 K (kcal/mol): -1507.903499491
Atomization free energy at 298.15 K (kcal/mol): -1388.951638433