Molecule SMILES: C1CC1Cc2nnon2
Rotational constants A, B, C (GHz): 4.86619, 0.90633, 0.87521
Dipole moment mu (Debye): 2.9336
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1332.8349
Zero-point vibrational energy (Hartree): 0.124282
Internal energy at 0 K (Hartree): -434.002014
Internal energy at 298.15 K (Hartree): -433.994251
Enthalpy at 298.15 K (Hartree): -433.993307
Free energy at 298.15 K (Hartree): -434.035802
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1537.447878229
Atomization energy at 298.15 K (kcal/mol): -1546.7965073111
Atomization enthalpy at 298.15 K (kcal/mol): -1555.6864273141
Atomization free energy at 298.15 K (kcal/mol): -1428.5273760451