Molecule SMILES: N=C1OCC11OC1C#N
Rotational constants A, B, C (GHz): 2.98068, 1.36125, 1.07423
Dipole moment mu (Debye): 5.0175
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1071.1224
Zero-point vibrational energy (Hartree): 0.08853
Internal energy at 0 K (Hartree): -452.712671
Internal energy at 298.15 K (Hartree): -452.705038
Enthalpy at 298.15 K (Hartree): -452.704094
Free energy at 298.15 K (Hartree): -452.745294
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1368.496100051
Atomization energy at 298.15 K (kcal/mol): -1375.260647071
Atomization enthalpy at 298.15 K (kcal/mol): -1382.371579059
Atomization free energy at 298.15 K (kcal/mol): -1278.953075787