Molecule SMILES: CC1C2NC2(C)C1=NO
Rotational constants A, B, C (GHz): 2.25959, 1.569, 1.03063
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1191.5308
Zero-point vibrational energy (Hartree): 0.157638
Internal energy at 0 K (Hartree): -419.125861
Internal energy at 298.15 K (Hartree): -419.116577
Enthalpy at 298.15 K (Hartree): -419.115633
Free energy at 298.15 K (Hartree): -419.159487
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1763.424536782
Atomization energy at 298.15 K (kcal/mol): -1774.4850104161
Atomization enthalpy at 298.15 K (kcal/mol): -1785.153918434
Atomization free energy at 298.15 K (kcal/mol): -1634.6540424011