Molecule SMILES: CC1=CC(=NO)CN1
Rotational constants A, B, C (GHz): 4.5488, 1.3829, 1.07704
Dipole moment mu (Debye): 2.8045
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1066.8758
Zero-point vibrational energy (Hartree): 0.13065
Internal energy at 0 K (Hartree): -379.900911
Internal energy at 298.15 K (Hartree): -379.892938
Enthalpy at 298.15 K (Hartree): -379.891994
Free energy at 298.15 K (Hartree): -379.933077
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1526.4570580941
Atomization energy at 298.15 K (kcal/mol): -1535.6739102861
Atomization enthalpy at 298.15 K (kcal/mol): -1544.564457798
Atomization free energy at 298.15 K (kcal/mol): -1419.2684807501