Molecule SMILES: O=C1NC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.72236, 1.75609, 1.53216
Dipole moment mu (Debye): 3.8001
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 940.5041
Zero-point vibrational energy (Hartree): 0.151913
Internal energy at 0 K (Hartree): -402.009278
Internal energy at 298.15 K (Hartree): -402.002495
Enthalpy at 298.15 K (Hartree): -402.001551
Free energy at 298.15 K (Hartree): -402.040146
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1839.214446293
Atomization energy at 298.15 K (kcal/mol): -1850.9563947011
Atomization enthalpy at 298.15 K (kcal/mol): -1861.032306714
Atomization free energy at 298.15 K (kcal/mol): -1715.706869895