Molecule SMILES: NC1=CC(=NO)C2CC12
Rotational constants A, B, C (GHz): 2.94564, 1.30852, 0.96447
Dipole moment mu (Debye): 3.4439
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1195.2273
Zero-point vibrational energy (Hartree): 0.137228
Internal energy at 0 K (Hartree): -417.973774
Internal energy at 298.15 K (Hartree): -417.965751
Enthalpy at 298.15 K (Hartree): -417.964807
Free energy at 298.15 K (Hartree): -418.00594
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1668.331195413
Atomization energy at 298.15 K (kcal/mol): -1678.405852408
Atomization enthalpy at 298.15 K (kcal/mol): -1687.888768416
Atomization free energy at 298.15 K (kcal/mol): -1552.015499664