Molecule SMILES: CC12CC3C1N2C3C=O
Rotational constants A, B, C (GHz): 4.36167, 1.20337, 1.10158
Dipole moment mu (Debye): 2.6098
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1133.5536
Zero-point vibrational energy (Hartree): 0.146754
Internal energy at 0 K (Hartree): -401.891925
Internal energy at 298.15 K (Hartree): -401.883941
Enthalpy at 298.15 K (Hartree): -401.882996
Free energy at 298.15 K (Hartree): -401.924694
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1765.5743826161
Atomization energy at 298.15 K (kcal/mol): -1776.5626927151
Atomization enthalpy at 298.15 K (kcal/mol): -1786.637977219
Atomization free energy at 298.15 K (kcal/mol): -1643.2597008271