Molecule SMILES: CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.36553, 3.40958, 3.40949
Dipole moment mu (Debye): 1.9709
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 503.8125
Zero-point vibrational energy (Hartree): 0.132764
Internal energy at 0 K (Hartree): -250.478855
Internal energy at 298.15 K (Hartree): -250.473446
Enthalpy at 298.15 K (Hartree): -250.472502
Free energy at 298.15 K (Hartree): -250.507275
Heat capacity at 298.15 K (cal/mol K): 21.04
Atomization energy at 0 K (kcal/mol): -1354.589245593
Atomization energy at 298.15 K (kcal/mol): -1364.526478117
Atomization enthalpy at 298.15 K (kcal/mol): -1372.825284642
Atomization free energy at 298.15 K (kcal/mol): -1257.18290605