Molecule SMILES: CC1CC2NC2C11CN1
Rotational constants A, B, C (GHz): 2.33003, 1.70951, 1.3559
Dipole moment mu (Debye): 0.7548
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1061.2447
Zero-point vibrational energy (Hartree): 0.185042
Internal energy at 0 K (Hartree): -383.232036
Internal energy at 298.15 K (Hartree): -383.224014
Enthalpy at 298.15 K (Hartree): -383.22307
Free energy at 298.15 K (Hartree): -383.264149
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1966.383537706
Atomization energy at 298.15 K (kcal/mol): -1980.0136606951
Atomization enthalpy at 298.15 K (kcal/mol): -1991.868560723
Atomization free energy at 298.15 K (kcal/mol): -1823.548684108