Molecule SMILES: CCC1C(C#N)N1C=O
Rotational constants A, B, C (GHz): 2.0458, 1.38399, 1.05434
Dipole moment mu (Debye): 5.6403
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1208.0062
Zero-point vibrational energy (Hartree): 0.134376
Internal energy at 0 K (Hartree): -418.012653
Internal energy at 298.15 K (Hartree): -418.003315
Enthalpy at 298.15 K (Hartree): -418.00237
Free energy at 298.15 K (Hartree): -418.047361
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1692.728117824
Atomization energy at 298.15 K (kcal/mol): -1701.977600484
Atomization enthalpy at 298.15 K (kcal/mol): -1711.459888983
Atomization free energy at 298.15 K (kcal/mol): -1578.0075499531