Molecule SMILES: NC1COC1(CO)C#N
Rotational constants A, B, C (GHz): 2.00478, 1.44056, 1.23263
Dipole moment mu (Debye): 6.2409
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1119.6079
Zero-point vibrational energy (Hartree): 0.135485
Internal energy at 0 K (Hartree): -455.116793
Internal energy at 298.15 K (Hartree): -455.107527
Enthalpy at 298.15 K (Hartree): -455.106583
Free energy at 298.15 K (Hartree): -455.151007
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1621.401052321
Atomization energy at 298.15 K (kcal/mol): -1630.69508812
Atomization enthalpy at 298.15 K (kcal/mol): -1640.178004128
Atomization free energy at 298.15 K (kcal/mol): -1506.114471332