Molecule SMILES: CC1CC(C=C1N)=NO
Rotational constants A, B, C (GHz): 3.11146, 1.09002, 0.84495
Dipole moment mu (Debye): 3.6331
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1362.607
Zero-point vibrational energy (Hartree): 0.1594
Internal energy at 0 K (Hartree): -419.197478
Internal energy at 298.15 K (Hartree): -419.188179
Enthalpy at 298.15 K (Hartree): -419.187235
Free energy at 298.15 K (Hartree): -419.231828
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1808.364848835
Atomization energy at 298.15 K (kcal/mol): -1819.4159098341
Atomization enthalpy at 298.15 K (kcal/mol): -1830.084817852
Atomization free energy at 298.15 K (kcal/mol): -1680.0486709701