Molecule SMILES: CCC12NC1CC2C=O
Rotational constants A, B, C (GHz): 1.91908, 1.61096, 1.03692
Dipole moment mu (Debye): 3.9129
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1217.1217
Zero-point vibrational energy (Hartree): 0.169956
Internal energy at 0 K (Hartree): -403.118148
Internal energy at 298.15 K (Hartree): -403.108972
Enthalpy at 298.15 K (Hartree): -403.108028
Free energy at 298.15 K (Hartree): -403.152746
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1907.1887312091
Atomization energy at 298.15 K (kcal/mol): -1919.2061560681
Atomization enthalpy at 298.15 K (kcal/mol): -1930.468060091
Atomization free energy at 298.15 K (kcal/mol): -1772.650801609