Molecule SMILES: CC12CN(C1)CC2=NO
Rotational constants A, B, C (GHz): 2.64846, 1.52994, 1.14079
Dipole moment mu (Debye): 1.1395
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1108.9836
Zero-point vibrational energy (Hartree): 0.160026
Internal energy at 0 K (Hartree): -419.134227
Internal energy at 298.15 K (Hartree): -419.126081
Enthalpy at 298.15 K (Hartree): -419.125137
Free energy at 298.15 K (Hartree): -419.166576
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1768.6742770761
Atomization energy at 298.15 K (kcal/mol): -1780.4488559521
Atomization enthalpy at 298.15 K (kcal/mol): -1791.11776397
Atomization free energy at 298.15 K (kcal/mol): -1639.1024537021