Molecule SMILES: O=CC1NCCC1C#N
Rotational constants A, B, C (GHz): 2.13454, 1.5189, 1.06775
Dipole moment mu (Debye): 5.1899
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1144.3307
Zero-point vibrational energy (Hartree): 0.136743
Internal energy at 0 K (Hartree): -418.026078
Internal energy at 298.15 K (Hartree): -418.017371
Enthalpy at 298.15 K (Hartree): -418.016427
Free energy at 298.15 K (Hartree): -418.060718
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1701.152426149
Atomization energy at 298.15 K (kcal/mol): -1710.797866988
Atomization enthalpy at 298.15 K (kcal/mol): -1720.280782996
Atomization free energy at 298.15 K (kcal/mol): -1586.389187666