Molecule SMILES: CC1NC1C1CN1C
Rotational constants A, B, C (GHz): 4.25652, 1.26296, 1.07856
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1161.8144
Zero-point vibrational energy (Hartree): 0.176709
Internal energy at 0 K (Hartree): -345.123912
Internal energy at 298.15 K (Hartree): -345.11514
Enthalpy at 298.15 K (Hartree): -345.114196
Free energy at 298.15 K (Hartree): -345.157846
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1802.382805538
Atomization energy at 298.15 K (kcal/mol): -1814.653116524
Atomization enthalpy at 298.15 K (kcal/mol): -1825.915648056
Atomization free energy at 298.15 K (kcal/mol): -1669.817764234