Molecule SMILES: OC1C2CCNC12C#N
Rotational constants A, B, C (GHz): 2.4966, 1.52476, 1.23953
Dipole moment mu (Debye): 3.6687
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1051.2487
Zero-point vibrational energy (Hartree): 0.138109
Internal energy at 0 K (Hartree): -418.002159
Internal energy at 298.15 K (Hartree): -417.994437
Enthalpy at 298.15 K (Hartree): -417.993493
Free energy at 298.15 K (Hartree): -418.034319
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1686.143038378
Atomization energy at 298.15 K (kcal/mol): -1696.4065755821
Atomization enthalpy at 298.15 K (kcal/mol): -1705.88949159
Atomization free energy at 298.15 K (kcal/mol): -1569.8235775751