Molecule SMILES: O=C1CC2C1N2CC#N
Rotational constants A, B, C (GHz): 3.10981, 1.17961, 1.00494
Dipole moment mu (Debye): 5.1349
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1163.8728
Zero-point vibrational energy (Hartree): 0.111941
Internal energy at 0 K (Hartree): -416.776304
Internal energy at 298.15 K (Hartree): -416.768442
Enthalpy at 298.15 K (Hartree): -416.767498
Free energy at 298.15 K (Hartree): -416.809791
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1544.759613097
Atomization energy at 298.15 K (kcal/mol): -1553.1581935531
Atomization enthalpy at 298.15 K (kcal/mol): -1561.455117551
Atomization free energy at 298.15 K (kcal/mol): -1442.6438185091