Molecule SMILES: O=C1CCOC1C#N
Rotational constants A, B, C (GHz): 2.91732, 2.09825, 1.45884
Dipole moment mu (Debye): 4.3065
Isotropic polarizability alpha (Bohr^3): 58.07
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 838.1395
Zero-point vibrational energy (Hartree): 0.095641
Internal energy at 0 K (Hartree): -398.623173
Internal energy at 298.15 K (Hartree): -398.616146
Enthalpy at 298.15 K (Hartree): -398.615201
Free energy at 298.15 K (Hartree): -398.65504
Heat capacity at 298.15 K (cal/mol K): 24.936
Atomization energy at 0 K (kcal/mol): -1364.7875218611
Atomization energy at 298.15 K (kcal/mol): -1371.9323393351
Atomization enthalpy at 298.15 K (kcal/mol): -1379.043271323
Atomization free energy at 298.15 K (kcal/mol): -1277.519845231