Molecule SMILES: CC12CCC1N2C=O
Rotational constants A, B, C (GHz): 3.54907, 1.74611, 1.34254
Dipole moment mu (Debye): 3.8745
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 941.4267
Zero-point vibrational energy (Hartree): 0.141575
Internal energy at 0 K (Hartree): -363.844482
Internal energy at 298.15 K (Hartree): -363.836777
Enthalpy at 298.15 K (Hartree): -363.835833
Free energy at 298.15 K (Hartree): -363.876397
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1639.6515240771
Atomization energy at 298.15 K (kcal/mol): -1649.925728934
Atomization enthalpy at 298.15 K (kcal/mol): -1659.409272451
Atomization free energy at 298.15 K (kcal/mol): -1525.9280680071