Molecule SMILES: O=C1OC2(CNC12)C#N
Rotational constants A, B, C (GHz): 2.87174, 1.5147, 1.15728
Dipole moment mu (Debye): 4.2361
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1007.4422
Zero-point vibrational energy (Hartree): 0.089723
Internal energy at 0 K (Hartree): -452.735024
Internal energy at 298.15 K (Hartree): -452.727798
Enthalpy at 298.15 K (Hartree): -452.726853
Free energy at 298.15 K (Hartree): -452.766996
Heat capacity at 298.15 K (cal/mol K): 26.67
Atomization energy at 0 K (kcal/mol): -1382.5228087281
Atomization energy at 298.15 K (kcal/mol): -1389.542751911
Atomization enthalpy at 298.15 K (kcal/mol): -1396.65305639
Atomization free energy at 298.15 K (kcal/mol): -1292.571276105