Molecule SMILES: O=C1C=CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.37695, 2.03273, 1.18845
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 971.5786
Zero-point vibrational energy (Hartree): 0.101893
Internal energy at 0 K (Hartree): -436.705625
Internal energy at 298.15 K (Hartree): -436.698355
Enthalpy at 298.15 K (Hartree): -436.697411
Free energy at 298.15 K (Hartree): -436.737525
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1512.6788429811
Atomization energy at 298.15 K (kcal/mol): -1520.560356021
Atomization enthalpy at 298.15 K (kcal/mol): -1528.264284014
Atomization free energy at 298.15 K (kcal/mol): -1416.3047557431