Molecule SMILES: O=CC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.72877, 0.91895, 0.84646
Dipole moment mu (Debye): 2.1999
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1304.2379
Zero-point vibrational energy (Hartree): 0.112657
Internal energy at 0 K (Hartree): -416.819151
Internal energy at 298.15 K (Hartree): -416.810933
Enthalpy at 298.15 K (Hartree): -416.809988
Free energy at 298.15 K (Hartree): -416.853019
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1571.64649122
Atomization energy at 298.15 K (kcal/mol): -1579.821678472
Atomization enthalpy at 298.15 K (kcal/mol): -1588.117974961
Atomization free energy at 298.15 K (kcal/mol): -1469.7697775611