Molecule SMILES: CC1=CC(=NO)CN1C
Rotational constants A, B, C (GHz): 3.37118, 1.08155, 0.83546
Dipole moment mu (Debye): 2.9857
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1373.2763
Zero-point vibrational energy (Hartree): 0.158234
Internal energy at 0 K (Hartree): -419.184758
Internal energy at 298.15 K (Hartree): -419.175279
Enthalpy at 298.15 K (Hartree): -419.174335
Free energy at 298.15 K (Hartree): -419.218781
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1800.382934355
Atomization energy at 298.15 K (kcal/mol): -1811.3210437341
Atomization enthalpy at 298.15 K (kcal/mol): -1821.989951752
Atomization free energy at 298.15 K (kcal/mol): -1671.861561047