Molecule SMILES: C1C2NC22CCCC=C12
Rotational constants A, B, C (GHz): 3.05715, 1.63117, 1.19985
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1069.8552
Zero-point vibrational energy (Hartree): 0.174272
Internal energy at 0 K (Hartree): -365.98672
Internal energy at 298.15 K (Hartree): -365.979486
Enthalpy at 298.15 K (Hartree): -365.978542
Free energy at 298.15 K (Hartree): -366.018025
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1961.39233112
Atomization energy at 298.15 K (kcal/mol): -1974.6290059661
Atomization enthalpy at 298.15 K (kcal/mol): -1985.890909989
Atomization free energy at 298.15 K (kcal/mol): -1825.044038055