Molecule SMILES: Cn1ccc(=NO)cc1
Rotational constants A, B, C (GHz): 4.86656, 1.00953, 0.84104
Dipole moment mu (Debye): 4.2675
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1331.2951
Zero-point vibrational energy (Hartree): 0.137074
Internal energy at 0 K (Hartree): -417.997627
Internal energy at 298.15 K (Hartree): -417.989148
Enthalpy at 298.15 K (Hartree): -417.988204
Free energy at 298.15 K (Hartree): -418.030839
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1683.2991675901
Atomization energy at 298.15 K (kcal/mol): -1693.0876804811
Atomization enthalpy at 298.15 K (kcal/mol): -1702.570596489
Atomization free energy at 298.15 K (kcal/mol): -1567.6398462551