Molecule SMILES: CC1(C)C2N1CC2=NO
Rotational constants A, B, C (GHz): 3.91469, 1.01267, 0.98996
Dipole moment mu (Debye): 1.1214
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1284.498
Zero-point vibrational energy (Hartree): 0.157302
Internal energy at 0 K (Hartree): -419.122904
Internal energy at 298.15 K (Hartree): -419.113808
Enthalpy at 298.15 K (Hartree): -419.112863
Free energy at 298.15 K (Hartree): -419.15627
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1761.5689926691
Atomization energy at 298.15 K (kcal/mol): -1772.7474379951
Atomization enthalpy at 298.15 K (kcal/mol): -1783.415718504
Atomization free energy at 298.15 K (kcal/mol): -1632.6353459481