Molecule SMILES: CC1=C(CC(=NO)C1)C
Rotational constants A, B, C (GHz): 3.10061, 1.0637, 0.80769
Dipole moment mu (Debye): 1.0709
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1427.414
Zero-point vibrational energy (Hartree): 0.168923
Internal energy at 0 K (Hartree): -403.141903
Internal energy at 298.15 K (Hartree): -403.132225
Enthalpy at 298.15 K (Hartree): -403.131281
Free energy at 298.15 K (Hartree): -403.176361
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1922.0952075041
Atomization energy at 298.15 K (kcal/mol): -1933.7976228451
Atomization enthalpy at 298.15 K (kcal/mol): -1945.059526868
Atomization free energy at 298.15 K (kcal/mol): -1787.4694266441