Molecule SMILES: O=CC1CNC1CC#N
Rotational constants A, B, C (GHz): 2.8137, 1.12492, 0.86911
Dipole moment mu (Debye): 5.3327
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1294.4642
Zero-point vibrational energy (Hartree): 0.135624
Internal energy at 0 K (Hartree): -418.003211
Internal energy at 298.15 K (Hartree): -417.99432
Enthalpy at 298.15 K (Hartree): -417.993376
Free energy at 298.15 K (Hartree): -418.038206
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1686.8031778461
Atomization energy at 298.15 K (kcal/mol): -1696.333157029
Atomization enthalpy at 298.15 K (kcal/mol): -1705.816073037
Atomization free energy at 298.15 K (kcal/mol): -1572.262705058