Molecule SMILES: CC1N=CN2CC12C=O
Rotational constants A, B, C (GHz): 2.40555, 1.69709, 1.27823
Dipole moment mu (Debye): 2.6903
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1023.9531
Zero-point vibrational energy (Hartree): 0.135901
Internal energy at 0 K (Hartree): -418.001355
Internal energy at 298.15 K (Hartree): -417.993337
Enthalpy at 298.15 K (Hartree): -417.992393
Free energy at 298.15 K (Hartree): -418.033956
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1685.638521142
Atomization energy at 298.15 K (kcal/mol): -1695.716315682
Atomization enthalpy at 298.15 K (kcal/mol): -1705.19923169
Atomization free energy at 298.15 K (kcal/mol): -1569.595791808