Molecule SMILES: CC1NC1C12CCC1N2
Rotational constants A, B, C (GHz): 3.25211, 1.13596, 1.09006
Dipole moment mu (Debye): 0.3247
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1240.799
Zero-point vibrational energy (Hartree): 0.183837
Internal energy at 0 K (Hartree): -383.205452
Internal energy at 298.15 K (Hartree): -383.196877
Enthalpy at 298.15 K (Hartree): -383.195932
Free energy at 298.15 K (Hartree): -383.238893
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1949.70183845
Atomization energy at 298.15 K (kcal/mol): -1962.984948962
Atomization enthalpy at 298.15 K (kcal/mol): -1974.839221481
Atomization free energy at 298.15 K (kcal/mol): -1807.7003168041