Molecule SMILES: CC1(COC1)OC=N
Rotational constants A, B, C (GHz): 4.15273, 1.3234, 1.22338
Dipole moment mu (Debye): 2.8675
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1033.0432
Zero-point vibrational energy (Hartree): 0.14081
Internal energy at 0 K (Hartree): -400.971614
Internal energy at 298.15 K (Hartree): -400.963342
Enthalpy at 298.15 K (Hartree): -400.962398
Free energy at 298.15 K (Hartree): -401.004711
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1582.752145502
Atomization energy at 298.15 K (kcal/mol): -1592.669925247
Atomization enthalpy at 298.15 K (kcal/mol): -1602.153468764
Atomization free energy at 298.15 K (kcal/mol): -1469.514381398