Molecule SMILES: CC12NC1CC=C2C=O
Rotational constants A, B, C (GHz): 2.65634, 1.57034, 1.12817
Dipole moment mu (Debye): 3.4203
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1097.0169
Zero-point vibrational energy (Hartree): 0.14775
Internal energy at 0 K (Hartree): -401.952376
Internal energy at 298.15 K (Hartree): -401.944235
Enthalpy at 298.15 K (Hartree): -401.943291
Free energy at 298.15 K (Hartree): -401.984903
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1803.5079291751
Atomization energy at 298.15 K (kcal/mol): -1814.3977203611
Atomization enthalpy at 298.15 K (kcal/mol): -1824.473632374
Atomization free energy at 298.15 K (kcal/mol): -1681.041390208