Molecule SMILES: CN1CC1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.85922, 1.16486, 1.08756
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1152.1718
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -417.968629
Internal energy at 298.15 K (Hartree): -417.960786
Enthalpy at 298.15 K (Hartree): -417.959842
Free energy at 298.15 K (Hartree): -418.001535
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1665.1026616081
Atomization energy at 298.15 K (kcal/mol): -1675.290270223
Atomization enthalpy at 298.15 K (kcal/mol): -1684.773186231
Atomization free energy at 298.15 K (kcal/mol): -1549.251322519