Molecule SMILES: CC1C2CC3N2C13C=O
Rotational constants A, B, C (GHz): 2.75211, 1.57177, 1.20839
Dipole moment mu (Debye): 3.8873
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1062.1792
Zero-point vibrational energy (Hartree): 0.147448
Internal energy at 0 K (Hartree): -401.901506
Internal energy at 298.15 K (Hartree): -401.893532
Enthalpy at 298.15 K (Hartree): -401.892588
Free energy at 298.15 K (Hartree): -401.934073
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1771.586546345
Atomization energy at 298.15 K (kcal/mol): -1782.5811315341
Atomization enthalpy at 298.15 K (kcal/mol): -1792.657043547
Atomization free energy at 298.15 K (kcal/mol): -1649.1451077381