Molecule SMILES: CC1NC11CCC1=NO
Rotational constants A, B, C (GHz): 3.13249, 1.08137, 0.91897
Dipole moment mu (Debye): 0.9678
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1324.6514
Zero-point vibrational energy (Hartree): 0.158117
Internal energy at 0 K (Hartree): -419.134678
Internal energy at 298.15 K (Hartree): -419.125493
Enthalpy at 298.15 K (Hartree): -419.124549
Free energy at 298.15 K (Hartree): -419.168737
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1768.9572836351
Atomization energy at 298.15 K (kcal/mol): -1780.0798806601
Atomization enthalpy at 298.15 K (kcal/mol): -1790.748788678
Atomization free energy at 298.15 K (kcal/mol): -1640.4585006511