Molecule SMILES: C(COC=O)NCC#N
Rotational constants A, B, C (GHz): 2.87825, 0.67087, 0.5631
Dipole moment mu (Debye): 5.758
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1855.2015
Zero-point vibrational energy (Hartree): 0.134779
Internal energy at 0 K (Hartree): -455.159092
Internal energy at 298.15 K (Hartree): -455.149267
Enthalpy at 298.15 K (Hartree): -455.148323
Free energy at 298.15 K (Hartree): -455.196107
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1647.944055512
Atomization energy at 298.15 K (kcal/mol): -1656.88731378
Atomization enthalpy at 298.15 K (kcal/mol): -1666.370229788
Atomization free energy at 298.15 K (kcal/mol): -1534.4151272321