Molecule SMILES: O=CC12CN1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.95052, 1.26814, 1.10207
Dipole moment mu (Debye): 2.7406
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1055.0024
Zero-point vibrational energy (Hartree): 0.100632
Internal energy at 0 K (Hartree): -436.698913
Internal energy at 298.15 K (Hartree): -436.691632
Enthalpy at 298.15 K (Hartree): -436.690688
Free energy at 298.15 K (Hartree): -436.730922
Heat capacity at 298.15 K (cal/mol K): 27.163
Atomization energy at 0 K (kcal/mol): -1508.467002573
Atomization energy at 298.15 K (kcal/mol): -1516.341613014
Atomization enthalpy at 298.15 K (kcal/mol): -1524.045541007
Atomization free energy at 298.15 K (kcal/mol): -1412.161313816