Molecule SMILES: O=C1NC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.50818, 1.30091, 1.05079
Dipole moment mu (Debye): 4.7773
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1086.9421
Zero-point vibrational energy (Hartree): 0.127703
Internal energy at 0 K (Hartree): -400.806132
Internal energy at 298.15 K (Hartree): -400.79943
Enthalpy at 298.15 K (Hartree): -400.798486
Free energy at 298.15 K (Hartree): -400.837151
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1712.081122893
Atomization energy at 298.15 K (kcal/mol): -1722.096794042
Atomization enthalpy at 298.15 K (kcal/mol): -1730.986714045
Atomization free energy at 298.15 K (kcal/mol): -1602.039262126