Molecule SMILES: CC1C2CC3C2N1C3=O
Rotational constants A, B, C (GHz): 2.29639, 2.17577, 1.59029
Dipole moment mu (Debye): 3.9296
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 915.1833
Zero-point vibrational energy (Hartree): 0.149289
Internal energy at 0 K (Hartree): -401.922112
Internal energy at 298.15 K (Hartree): -401.914954
Enthalpy at 298.15 K (Hartree): -401.91401
Free energy at 298.15 K (Hartree): -401.953444
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1784.5169967991
Atomization energy at 298.15 K (kcal/mol): -1796.0236293321
Atomization enthalpy at 298.15 K (kcal/mol): -1806.099541345
Atomization free energy at 298.15 K (kcal/mol): -1661.3005845771