Molecule SMILES: C(C1CN1)C1=CC=NO1
Rotational constants A, B, C (GHz): 4.83829, 0.90825, 0.87225
Dipole moment mu (Debye): 3.7389
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1348.3087
Zero-point vibrational energy (Hartree): 0.137495
Internal energy at 0 K (Hartree): -417.973211
Internal energy at 298.15 K (Hartree): -417.965391
Enthalpy at 298.15 K (Hartree): -417.964447
Free energy at 298.15 K (Hartree): -418.007068
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1667.977907846
Atomization energy at 298.15 K (kcal/mol): -1678.1799491681
Atomization enthalpy at 298.15 K (kcal/mol): -1687.662865176
Atomization free energy at 298.15 K (kcal/mol): -1552.7233298161