Molecule SMILES: CC1=C2C3CC3N2C=C1
Rotational constants A, B, C (GHz): 3.14833, 1.63302, 1.21163
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1050.3478
Zero-point vibrational energy (Hartree): 0.149231
Internal energy at 0 K (Hartree): -364.785965
Internal energy at 298.15 K (Hartree): -364.778492
Enthalpy at 298.15 K (Hartree): -364.777548
Free energy at 298.15 K (Hartree): -364.817983
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1835.759381739
Atomization energy at 298.15 K (kcal/mol): -1847.0689764461
Atomization enthalpy at 298.15 K (kcal/mol): -1857.144888459
Atomization free energy at 298.15 K (kcal/mol): -1713.2294643631