Molecule SMILES: O=C1C=CC2CC=CN12
Rotational constants A, B, C (GHz): 3.00419, 1.82331, 1.21475
Dipole moment mu (Debye): 4.0648
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 980.5197
Zero-point vibrational energy (Hartree): 0.127311
Internal energy at 0 K (Hartree): -400.798699
Internal energy at 298.15 K (Hartree): -400.791959
Enthalpy at 298.15 K (Hartree): -400.791014
Free energy at 298.15 K (Hartree): -400.829895
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1707.4168484961
Atomization energy at 298.15 K (kcal/mol): -1717.4086743031
Atomization enthalpy at 298.15 K (kcal/mol): -1726.297966797
Atomization free energy at 298.15 K (kcal/mol): -1597.4860568221