Molecule SMILES: CC1C2C3N1C(=N)C23O
Rotational constants A, B, C (GHz): 2.97118, 1.58645, 1.20103
Dipole moment mu (Debye): 1.9778
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1044.5855
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -417.933182
Internal energy at 298.15 K (Hartree): -417.92531
Enthalpy at 298.15 K (Hartree): -417.924366
Free energy at 298.15 K (Hartree): -417.965145
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1642.859350085
Atomization energy at 298.15 K (kcal/mol): -1653.0287609391
Atomization enthalpy at 298.15 K (kcal/mol): -1662.5116769471
Atomization free energy at 298.15 K (kcal/mol): -1526.416270009