Molecule SMILES: C1C2CC1C1=NOC=C21
Rotational constants A, B, C (GHz): 4.08945, 1.59015, 1.38521
Dipole moment mu (Debye): 3.8437
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 926.3487
Zero-point vibrational energy (Hartree): 0.128248
Internal energy at 0 K (Hartree): -400.703981
Internal energy at 298.15 K (Hartree): -400.698124
Enthalpy at 298.15 K (Hartree): -400.69718
Free energy at 298.15 K (Hartree): -400.734039
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1647.980451034
Atomization energy at 298.15 K (kcal/mol): -1658.5263672881
Atomization enthalpy at 298.15 K (kcal/mol): -1667.416287291
Atomization free energy at 298.15 K (kcal/mol): -1537.3355541181