Molecule SMILES: OC1C2CC11C=CCN21
Rotational constants A, B, C (GHz): 3.10244, 1.59644, 1.4515
Dipole moment mu (Debye): 1.9278
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 967.8361
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -401.848596
Internal energy at 298.15 K (Hartree): -401.84151
Enthalpy at 298.15 K (Hartree): -401.840566
Free energy at 298.15 K (Hartree): -401.879576
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1738.3850451551
Atomization energy at 298.15 K (kcal/mol): -1749.9368583361
Atomization enthalpy at 298.15 K (kcal/mol): -1760.012770349
Atomization free energy at 298.15 K (kcal/mol): -1614.947749765