Molecule SMILES: O=CN1C=CC2CC12
Rotational constants A, B, C (GHz): 4.96468, 1.67384, 1.35917
Dipole moment mu (Debye): 3.6579
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 881.5588
Zero-point vibrational energy (Hartree): 0.120558
Internal energy at 0 K (Hartree): -362.680028
Internal energy at 298.15 K (Hartree): -362.673555
Enthalpy at 298.15 K (Hartree): -362.672611
Free energy at 298.15 K (Hartree): -362.71069
Heat capacity at 298.15 K (cal/mol K): 25.018
Atomization energy at 0 K (kcal/mol): -1536.797778905
Atomization energy at 298.15 K (kcal/mol): -1546.0679693621
Atomization enthalpy at 298.15 K (kcal/mol): -1554.365520869
Atomization free energy at 298.15 K (kcal/mol): -1435.65901583