Molecule SMILES: CCC12NC1CC21CN1
Rotational constants A, B, C (GHz): 2.11038, 1.67688, 1.2288
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1133.0643
Zero-point vibrational energy (Hartree): 0.182996
Internal energy at 0 K (Hartree): -383.197906
Internal energy at 298.15 K (Hartree): -383.18913
Enthalpy at 298.15 K (Hartree): -383.188186
Free energy at 298.15 K (Hartree): -383.231175
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1944.966655536
Atomization energy at 298.15 K (kcal/mol): -1958.123636739
Atomization enthalpy at 298.15 K (kcal/mol): -1969.978536767
Atomization free energy at 298.15 K (kcal/mol): -1802.857202342