Molecule SMILES: CCC1(NC1C=O)C#N
Rotational constants A, B, C (GHz): 2.40334, 1.12416, 0.91047
Dipole moment mu (Debye): 2.5606
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1312.6151
Zero-point vibrational energy (Hartree): 0.134101
Internal energy at 0 K (Hartree): -418.004833
Internal energy at 298.15 K (Hartree): -417.995397
Enthalpy at 298.15 K (Hartree): -417.994452
Free energy at 298.15 K (Hartree): -418.039707
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1687.8209974441
Atomization energy at 298.15 K (kcal/mol): -1697.0089842221
Atomization enthalpy at 298.15 K (kcal/mol): -1706.491272721
Atomization free energy at 298.15 K (kcal/mol): -1573.2045960671