Molecule SMILES: CCC1(COC1)OC=N
Rotational constants A, B, C (GHz): 1.92593, 1.46468, 0.99161
Dipole moment mu (Debye): 2.2281
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1270.9436
Zero-point vibrational energy (Hartree): 0.16962
Internal energy at 0 K (Hartree): -440.259603
Internal energy at 298.15 K (Hartree): -440.250137
Enthalpy at 298.15 K (Hartree): -440.249192
Free energy at 298.15 K (Hartree): -440.294238
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1859.2771640411
Atomization energy at 298.15 K (kcal/mol): -1871.111983781
Atomization enthalpy at 298.15 K (kcal/mol): -1882.373260295
Atomization free energy at 298.15 K (kcal/mol): -1724.506428602