Molecule SMILES: NC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.63806, 1.57622, 1.20847
Dipole moment mu (Debye): 3.845
Isotropic polarizability alpha (Bohr^3): 56.11
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 929.9851
Zero-point vibrational energy (Hartree): 0.084025
Internal energy at 0 K (Hartree): -414.677051
Internal energy at 298.15 K (Hartree): -414.669646
Enthalpy at 298.15 K (Hartree): -414.668702
Free energy at 298.15 K (Hartree): -414.709157
Heat capacity at 298.15 K (cal/mol K): 25.816
Atomization energy at 0 K (kcal/mol): -1249.992280419
Atomization energy at 298.15 K (kcal/mol): -1256.010719238
Atomization enthalpy at 298.15 K (kcal/mol): -1262.52928273
Atomization free energy at 298.15 K (kcal/mol): -1169.251952407