Molecule SMILES: CN1CC2C3N2CC13C
Rotational constants A, B, C (GHz): 2.48949, 1.95639, 1.43054
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1000.7517
Zero-point vibrational energy (Hartree): 0.18395
Internal energy at 0 K (Hartree): -383.220669
Internal energy at 298.15 K (Hartree): -383.212783
Enthalpy at 298.15 K (Hartree): -383.211839
Free energy at 298.15 K (Hartree): -383.25232
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1959.250642903
Atomization energy at 298.15 K (kcal/mol): -1972.966107116
Atomization enthalpy at 298.15 K (kcal/mol): -1984.821007144
Atomization free energy at 298.15 K (kcal/mol): -1816.125880147