Molecule SMILES: CC1CC2CN2C(=O)C1
Rotational constants A, B, C (GHz): 2.62829, 1.50158, 1.06364
Dipole moment mu (Debye): 3.7667
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1167.7473
Zero-point vibrational energy (Hartree): 0.172373
Internal energy at 0 K (Hartree): -403.170368
Internal energy at 298.15 K (Hartree): -403.16214
Enthalpy at 298.15 K (Hartree): -403.161195
Free energy at 298.15 K (Hartree): -403.20325
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1939.957251189
Atomization energy at 298.15 K (kcal/mol): -1952.5695545801
Atomization enthalpy at 298.15 K (kcal/mol): -1963.830831094
Atomization free energy at 298.15 K (kcal/mol): -1804.3425161451